
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 05/11/2019'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ca0.458 Mo0.8 O8.315 U1.2'
_chemical_formula_weight                 513.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_space_group_ssg_name                    'P1(\a\b0)0'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4

_cell_length_a                           3.9375
_cell_length_b                           11.2613
_cell_length_c                           14.195
_cell_angle_alpha                        84.4274
_cell_angle_beta                         112.4992
_cell_angle_gamma                        133.9444
_cell_volume                             405.053

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?


_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.400000  0.000000  0.000000

_jana_cell_commen_supercell_matrix_1_1   5
_jana_cell_commen_supercell_matrix_1_2   0
_jana_cell_commen_supercell_matrix_1_3   0
_jana_cell_commen_supercell_matrix_2_1   0
_jana_cell_commen_supercell_matrix_2_2   1
_jana_cell_commen_supercell_matrix_2_3   0
_jana_cell_commen_supercell_matrix_3_1   0
_jana_cell_commen_supercell_matrix_3_2   0
_jana_cell_commen_supercell_matrix_3_3   1
_jana_cell_commen_t_section_1            0

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.2125
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     454

_exptl_absorpt_coefficient_mu            0
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   electron
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.0335
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    29913
_diffrn_reflns_theta_min                 0.08
_diffrn_reflns_theta_max                 1.34
_diffrn_reflns_theta_full                1.33
_diffrn_measured_fraction_theta_max      0.76
_diffrn_measured_fraction_theta_full     0.77
_diffrn_reflns_av_R_equivalents          0.3904
_diffrn_reflns_av_unetI/netI             0.2605
_diffrn_reflns_limit_h_min               -6
_diffrn_reflns_limit_h_max               6
_diffrn_reflns_limit_k_min               -15
_diffrn_reflns_limit_k_max               15
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_limit_index_m_1_min       -2
_diffrn_reflns_limit_index_m_1_max       2
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  electron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     17442
_reflns_number_gt                        3953
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.3825
_refine_ls_wR_factor_gt                  0.3834
_refine_ls_R_factor_all                  0.6806
_refine_ls_wR_factor_ref                 0.3919
_refine_ls_goodness_of_fit_ref           6.15
_refine_ls_goodness_of_fit_gt            12.59
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 17442
_refine_ls_number_parameters             57
_refine_ls_number_restraints             172
_refine_ls_number_constraints            17
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.5767
_refine_ls_shift/su_mean                 0.1028
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details
;  8577 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_source
 Ca  International_Tables_Vol_C
 Mo  International_Tables_Vol_C
 O   International_Tables_Vol_C
 U   International_Tables_Vol_C

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
Mo1_1 . O1a_1 1_6655 1.95 0.002
Mo1_1 . O1b_1 . 1.95 0.002
Mo2_1 . O2a_1 1_6555 1.95 0.002
Mo2_1 . O2b_1 . 1.95 0.002
Mo1_2 . O1a_2 1_4455 1.95 0.002
Mo1_2 . O1b_2 . 1.95 0.002
Mo2_2 . O2a_2 1_4555 1.95 0.002
Mo2_2 . O2b_2 . 1.95 0.002
U1_1 . O1a_1 1_6655 1.85 0.002
U1_1 . O1b_1 . 1.85 0.002
U2_1 . O2a_1 1_6555 1.85 0.002
U2_1 . O2b_1 . 1.85 0.002
U1_2 . O1a_2 1_4455 1.85 0.002
U1_2 . O1b_2 . 1.85 0.002
U2_2 . O2a_2 1_4555 1.85 0.002
U2_2 . O2b_2 . 1.85 0.002
Mo1_1 . O5b_1 . 2 0.01
Mo1_1 . O3_1 1_5655 2 0.01
Mo1_1 . O3_1 1_6655 2 0.01
Mo1_2 . O5b_2 . 2 0.01
Mo1_2 . O3_2 1_5455 2 0.01
Mo1_2 . O3_2 1_4455 2 0.01
Mo1_2 . O3_1 1_4445 2 0.01
Mo2_1 . O4_1 1_6555 2 0.004
Mo2_1 . O5a_1 . 2 0.004
Mo2_1 . O4_2 1_6755 2 0.004
Mo2_1 . O4_1 . 2 0.002
Mo2_2 . O5a_2 . 2 0.01
Mo2_2 . O4_2 . 2 0.01
Mo2_2 . O4_2 1_4555 2 0.01
Mo2_2 . O4_1 1_4355 2 0.01
Mo2_2 . O5a_2 . 2 0.0032
Mo2_2 . O4_1 1_4355 2 0.005
Mo1_1 . O3_2 1_6665 2 0.01
Mo2_1 . O4_2 1_6755 2 0.01
Mo2_1 . O5a_1 . 2 0.01
U1_1 . O5c_1 1_4555 2.5 0.01
U1_2 . O5c_2 1_6555 2.5 0.01
U2_1 . O5d_1 1_6555 2.5 0.01
U1_1 . O5c_1 . 2.5 0.01
U1_1 . O3_1 1_6655 2.5 0.01
U1_2 . O5a_2 1_6555 2.5 0.01
U1_2 . O3_2 1_5455 2.5 0.01
U2_1 . O4_1 1_6555 2.5 0.01
U2_2 . O4_2 . 2.5 0.01
O1a_1 . O5c_1 1_4455 2.8 0.01
O1a_1 . O5a_1 1_3455 2.8 0.01
O1a_1 . O3_2 1_5565 2.8 0.01
O1a_1 . O5d_1 1_4455 2.8 0.01
O1a_2 . O5b_2 1_6655 2.8 0.003
O2b_2 . O5a_2 . 2.8 0.003
O2b_1 . O5a_1 . 2.8 0.003
O1a_2 . O3_2 1_6555 2.8 0.003
O2b_1 . O4_1 1_6555 2.8 0.003
O1b_1 . O5b_1 . 2.8 0.003
O2a_1 . O4_2 1_5755 2.8 0.003
O1a_1 . O5c_1 1_3455 2.85 0.005
O1a_1 . O3_1 1_4555 2.8 0.002
O1a_1 . O3_1 . 2.8 0.002
O1a_1 . O5b_1 1_4455 2.8 0.002
O2a_1 . O5a_1 1_4555 2.8 0.002
O1a_2 . O5a_2 1_7655 2.8 0.01
O1a_2 . O5c_2 1_6655 2.8 0.01
O1a_2 . O5c_2 1_7655 2.8 0.01
O1a_2 . O5d_2 1_6655 2.8 0.01
O1a_2 . O3_2 . 2.8 0.01
O1b_1 . O5a_1 1_4555 2.8 0.01
O1b_1 . O5c_1 1_4555 2.8 0.01
O1b_1 . O5c_1 . 2.8 0.01
O1b_1 . O5d_1 . 2.8 0.01
O1b_1 . O3_1 1_5655 2.8 0.01
O1b_1 . O3_1 1_6655 2.8 0.01
O1b_1 . O3_2 1_6665 2.8 0.01
O1b_2 . O5a_2 1_6555 2.8 0.01
O1b_2 . O5b_2 . 2.8 0.01
O1b_2 . O5c_2 . 2.8 0.01
O1b_2 . O5c_2 1_6555 2.8 0.01
O1b_2 . O5d_2 . 2.8 0.01
O1b_2 . O3_1 1_4445 2.8 0.01
O1b_2 . O3_2 1_4455 2.8 0.01
O1b_2 . O3_2 1_5455 2.8 0.01
O2a_1 . O5b_1 . 2.8 0.01
O2a_1 . O5c_1 1_4555 2.8 0.01
O2a_1 . O5d_1 1_4555 2.8 0.01
O2a_1 . O5d_1 . 2.8 0.01
O2a_1 . O4_1 1_4555 2.8 0.01
O2a_1 . O4_1 . 2.8 0.01
O2a_2 . O5a_2 1_6555 2.8 0.01
O2a_2 . O5b_2 . 2.8 0.01
O2a_2 . O5c_2 1_6555 2.8 0.01
O2a_2 . O5d_2 . 2.8 0.01
O2a_2 . O5d_2 1_6555 2.8 0.01
O2a_2 . O4_1 1_5355 2.8 0.01
O2a_2 . O4_2 . 2.8 0.01
O2a_2 . O4_2 1_6555 2.8 0.01
O2b_1 . O5b_1 1_6555 2.8 0.01
O2b_1 . O5d_1 . 2.8 0.01
O2b_1 . O5d_1 1_6555 2.8 0.01
O2b_1 . O4_2 1_6755 2.8 0.01
O2b_2 . O5b_2 1_4555 2.8 0.01
O2b_2 . O5c_2 . 2.8 0.01
O2b_2 . O5d_2 1_4555 2.8 0.01
O2b_2 . O5d_2 . 2.8 0.01
O2b_2 . O4_1 1_4355 2.8 0.01
O2b_2 . O4_2 1_4555 2.8 0.01
O2b_2 . O4_2 . 2.8 0.01
O5a_1 . O5c_1 1_6555 2.8 0.01
O5a_1 . O3_1 1_6655 2.8 0.01
O5a_1 . O4_1 . 2.8 0.01
O5a_1 . O4_1 1_6555 2.8 0.01
O5a_1 . O5b_1 . 2.8 0.005
O5b_1 . O5d_1 1_4555 2.8 0.005
O5b_2 . O5d_2 1_6555 2.8 0.005
O2b_1 . O5c_1 . 2.8 0.005
O5d_2 . O3_2 1_4455 2.8 0.006
O5a_2 . O5b_2 . 2.8 0.01
O5a_2 . O5c_2 1_4555 2.8 0.01
O5a_2 . O3_2 1_4455 2.8 0.01
O5a_2 . O4_2 . 2.8 0.01
O5a_2 . O4_2 1_4555 2.8 0.01
O5b_1 . O3_1 1_5655 2.8 0.01
O5b_1 . O3_1 1_6655 2.8 0.01
O5b_2 . O3_2 1_5455 2.8 0.01
O5b_2 . O3_2 1_4455 2.8 0.01
O5c_1 . O5d_1 1_6555 2.8 0.01
O5c_1 . O4_1 . 2.8 0.01
O5c_2 . O5d_2 1_4555 2.8 0.01
O5c_1 . O3_1 1_6655 2.8 0.002
O5d_1 . O4_1 . 2.8 0.002
O5d_2 . O4_2 . 2.8 0.002
O5d_1 . O3_1 1_6655 2.8 0.01
O3_1 . O3_2 1_5565 2.8 0.003
O4_1 . O4_2 1_5755 2.8 0.003
O5b_1 . O4_1 . 2.8 0.003
O5b_2 . O4_2 . 2.8 0.003
O5b_1 . O5c_1 1_4555 2.8 0.003
O5b_2 . O5c_2 1_6555 2.8 0.003
O2b_1 . O4_1 . 2.8 0.003
O5c_2 . O3_2 1_4455 2.8 0.003
O5c_2 . O4_2 . 2.8 0.003
O3_1 . O3_2 1_6565 2.8 0.003
O4_1 . O4_2 1_6755 2.8 0.003
Ca1_1 . O1a_1 . 2.5 0.01
Ca1_1 . O1b_1 1_6555 2.5 0.01
Ca1_1 . O2a_1 1_4455 2.5 0.01
Ca1_1 . O2a_1 1_5455 2.5 0.01
Ca1_1 . Ow1_1 1_6555 2.5 0.01
Ca1_1 . Ow2_1 . 2.5 0.01
Ca1_1 . Ow2_1 1_6555 2.5 0.01
Ca1_2 . O1a_2 . 2.5 0.01
Ca1_2 . O1b_2 1_4555 2.5 0.01
Ca1_2 . O2a_2 1_5655 2.5 0.01
Ca1_2 . O2a_2 1_6655 2.5 0.01
Ca1_2 . Ow1_2 1_4555 2.5 0.01
Ca1_2 . Ow2_2 1_4555 2.5 0.01
Ca1_2 . Ow2_2 . 2.5 0.01
Ow1_1 . O2b_1 1_4555 2.85 0.01
Ow1_1 . O2b_1 . 2.85 0.01
Ow1_1 . O2b_2 1_4655 2.85 0.01
Ow1_2 . O1b_2 . 2.85 0.01
Ow1_2 . O2a_2 1_6655 2.85 0.01
Ow1_2 . O2a_2 1_7655 2.85 0.01
Ow1_2 . O2b_1 1_6455 2.85 0.01
Ow1_2 . O2b_2 1_6555 2.85 0.01
Ow2_1 . O1a_1 . 2.85 0.01
Ow2_1 . O1a_2 1_6665 2.85 0.01
Ow2_1 . O1b_1 1_6555 2.85 0.01
Ow2_1 . Ow2_2 1_6665 2.85 0.01
Ow2_2 . O1a_2 . 2.85 0.01
Ow2_2 . O1b_2 1_4555 2.85 0.01
Ow2_2 . O2a_2 1_6655 2.85 0.01
Ow2_2 . Ow2_1 1_4445 2.85 0.01

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  U1_1 U 0.506158 0.954936 0.373319 Uiso 0.0164(4) 1 0.6 d . . .
  U1_2 U -0.4966(16) -0.9602(5) -0.3912(3) Uiso 0.0164(4) 1 0.6 d . . .
  Mo1_1 Mo 0.506158 0.954936 0.373319 Uiso 0.0164(4) 1 0.4 d . . .
  Mo1_2 Mo -0.4966(16) -0.9602(5) -0.3912(3) Uiso 0.0164(4) 1 0.4 d . . .
  U2_1 U 0.7517(19) 0.9404(6) 0.0800(4) Uiso 0.0164(4) 1 0.6 d . . .
  U2_2 U -0.8693(17) -0.9754(6) -0.1270(3) Uiso 0.0164(4) 1 0.6 d . . .
  Mo2_1 Mo 0.7517(19) 0.9404(6) 0.0800(4) Uiso 0.0164(4) 1 0.4 d . . .
  Mo2_2 Mo -0.8693(17) -0.9754(6) -0.1270(3) Uiso 0.0164(4) 1 0.4 d . . .
  O1a_1 O 0.006(2) 0.2122(6) 0.374(2) Uiso 0.075(3) 1 1 d . . .
  O1a_2 O -0.0321(10) -0.2034(6) -0.422(2) Uiso 0.075(3) 1 1 d . . .
  O1b_1 O -0.0016(10) 0.7229(7) 0.369(2) Uiso 0.075(3) 1 1 d . . .
  O1b_2 O 0.0263(10) -0.7229(6) -0.369(2) Uiso 0.075(3) 1 1 d . . .
  O2a_1 O 0.2663(10) 1.1917(7) 0.123(2) Uiso 0.075(3) 1 1 d . . .
  O2a_2 O -0.4021(10) -1.2084(7) -0.198(2) Uiso 0.075(3) 1 1 d . . .
  O2b_1 O 0.291(3) 0.6972(6) 0.0564(16) Uiso 0.075(3) 1 1 d . . .
  O2b_2 O -0.3426(10) -0.7486(6) -0.044(2) Uiso 0.075(3) 1 1 d . . .
  O5a_1 O 1.1229(11) 0.9597(5) 0.2324(5) Uiso 0.075(3) 1 0.4 d . . .
  O5a_2 O -0.948(4) -0.9300(5) -0.2544(5) Uiso 0.075(3) 1 0.4 d . . .
  O5b_1 O 0.330(3) 0.9182(5) 0.2265(5) Uiso 0.075(3) 1 0.4 d . . .
  O5b_2 O -0.317(3) -0.9383(5) -0.2609(6) Uiso 0.075(3) 1 0.4 d . . .
  O5c_1 O 0.602(3) 0.8865(5) 0.2231(6) Uiso 0.075(3) 1 0.4 d . . .
  O5c_2 O -0.573(3) -0.9107(5) -0.2438(6) Uiso 0.075(3) 1 0.4 d . . .
  O5d_1 O 0.515(3) 0.9107(5) 0.2291(6) Uiso 0.075(3) 1 0.2 d . . .
  O5d_2 O -0.527(3) -0.9321(5) -0.2616(6) Uiso 0.075(3) 1 0.2 d . . .
  O3_1 O 0.2167(13) 0.0220(3) 0.4328(5) Uiso 0.075(3) 1 1 d . . .
  O3_2 O -0.1301(18) 0.0119(3) -0.4443(5) Uiso 0.075(3) 1 1 d . . .
  O4_1 O 0.1171(17) 0.8914(3) 0.0179(5) Uiso 0.075(3) 1 1 d . . .
  O4_2 O -0.293(2) -1.0016(3) -0.0730(4) Uiso 0.075(3) 1 1 d . . .
  Ow1_1 O -0.436(9) 0.526(3) 0.1326(17) Uiso 0.1038 1 1 d . . .
  Ow1_2 O 0.675(9) -0.485(2) -0.1531(13) Uiso 0.1038 1 1 d . . .
  Ca1_1 Ca 0.263(7) 0.384(2) 0.2582(14) Uiso 0.1038 1 0.4 d . . .
  Ca1_2 Ca -0.366(7) -0.385(2) -0.3038(14) Uiso 0.1038 1 0.4 d . . .
  Ow2_1 O 0.099(7) 0.484(3) 0.3927(15) Uiso 0.1038 1 1 d . . .
  Ow2_2 O -0.148(8) -0.464(3) -0.4188(14) Uiso 0.1038 1 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_XHarm_atom_site_label
_jana_atom_site_occ_XHarm_param_order
_jana_atom_site_occ_XHarm_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
 _atom_site_occ_special_func_atom_site_label
 _atom_site_occ_special_func_crenel_c
 _atom_site_occ_special_func_crenel_w
 U1_1  0.4  0.6
 U1_2  0.5989(6)  0.6
 Mo1_1  0.9  0.4
 Mo1_2  0.0989(9)  0.4
 U2_1  0.5982(8)  0.6
 U2_2  0.5498(11)  0.6
 Mo2_1  1.0982(11)  0.4
 Mo2_2  0.0498(13)  0.4
 O5a_1  1.2467(16)  0.4
 O5a_2  0.018(2)  0.4
 O5b_1  0.9296(12)  0.4
 O5b_2  0.1708(15)  0.4
 O5c_1  0.4383(15)  0.4
 O5c_2  0.7681(17)  0.4
 O5d_1  0.7037(13)  0.2
 O5d_2  0.3868(16)  0.2

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 U1_1   x  1     0                0
 U1_1   y  1     0                0
 U1_1   z  1     0.0171(5)       -0.0158(5)
 U1_2   x  1     0                0
 U1_2   y  1     0                0
 U1_2   z  1    -0.0059(5)       -0.0087(4)
 Mo1_1  x  1     0                0
 Mo1_1  y  1     0                0
 Mo1_1  z  1     0.0171(5)       -0.0158(5)
 Mo1_2  x  1     0                0
 Mo1_2  y  1     0                0
 Mo1_2  z  1    -0.0059(5)       -0.0087(4)
 U2_1   x  1     0                0
 U2_1   y  1     0                0
 U2_1   z  1    -0.0296(5)       -0.0209(5)
 U2_2   x  1     0                0
 U2_2   y  1     0                0
 U2_2   z  1     0.0022(5)        0.0078(4)
 Mo2_1  x  1     0                0
 Mo2_1  y  1     0                0
 Mo2_1  z  1    -0.0296(5)       -0.0209(5)
 Mo2_2  x  1     0                0
 Mo2_2  y  1     0                0
 Mo2_2  z  1     0.0022(5)        0.0078(4)

loop_
_jana_atom_site_displace_Legendre_atom_site_label
_jana_atom_site_displace_Legendre_axis
_jana_atom_site_displace_Legendre_param_order
_jana_atom_site_displace_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_XHarm_site_label
_jana_atom_site_displace_XHarm_axis
_jana_atom_site_displace_XHarm_param_order
_jana_atom_site_displace_XHarm_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_XHarm_atom_site_label
_jana_atom_site_U_XHarm_tens_elem
_jana_atom_site_U_XHarm_param_order
_jana_atom_site_U_XHarm_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
 ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
 ? ? ? ? ? ? ? ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



