data_Perryite

_chemical_name_mineral             'Perryite'
_chemical_compound_source          'Mount Egerton meteorite'
_chemical_formula_sum              'Fe1.88 Ni14.14 P Si5'
_chemical_formula_weight           1105.44

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_space_group_IT_number           167
_symmetry_space_group_name_H-M   'R -3 c'

loop_
  _symmetry_equiv_pos_as_xyz

 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z+1/2'
 '-x, -x+y, -z+1/2'
 'x-y, -y, -z+1/2'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+5/6'
 '-x+2/3, -x+y+1/3, -z+5/6'
 'x-y+2/3, -y+1/3, -z+5/6'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+7/6'
 '-x+1/3, -x+y+2/3, -z+7/6'
 'x-y+1/3, -y+2/3, -z+7/6'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z-1/2'
 'x, x-y, z-1/2'
 '-x+y, y, z-1/2'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z-1/6'
 'x+2/3, x-y+1/3, z-1/6'
 '-x+y+2/3, y+1/3, z-1/6'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+1/6'
 'x+1/3, x-y+2/3, z+1/6'
 '-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                     6.6525(5)
_cell_length_b                     6.6525(5)
_cell_length_c                     37.998(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1456.3(3)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      3716
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        36.48
_cell_measurement_theta_min        3.21
_exptl_absorpt_coefficient_mu      30.100
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     'SADABS (Sheldrick 2015)'
_exptl_crystal_colour              'metallic white'
_exptl_crystal_density_diffrn      7.563
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               3175.6
_exptl_crystal_size_max            0.04
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.005
_exptl_transmission_factor_max     0.7471
_exptl_transmission_factor_min     0.4756
_diffrn_reflns_av_R_equivalents    0.0278
_diffrn_reflns_av_unetI/netI       0.0171
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         51
_diffrn_reflns_limit_l_min         -52
_diffrn_reflns_number              4383
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.949
_diffrn_reflns_theta_min           3.217
_diffrn_ambient_temperature        296(2)
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.998

_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  φ   -311.26   3.74   0.20   60.02 -98.65 -34.00 -40.00    --  1575
  2  ω    -97.64 -24.44   0.20   60.00    --  -36.00 144.00-112.00  366
  3  ω    272.73 347.93   0.20   60.00    --  -36.00 -51.99  -2.01  376
  4  ω    -73.47  -1.07   0.20   60.00    --  -34.00 102.00 134.00  362
  5  ω    -51.20  -2.20   0.20   60.00    --  -38.00  99.99-132.00  245
  6  ω    241.98 282.58   0.20   60.00    --  -40.00-145.98 -56.01  203
  7  φ    171.11 203.51   0.20   59.94 -16.66 -40.00 121.99    --   162
  8  ω    -53.58 -20.38   0.20   60.00    --  -34.00 147.98 -65.99  166
;

_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Bruker Kappa APEX2 DUO CCD'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  457
_reflns_number_total               481
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'Bruker APEX2'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.828
_refine_diff_density_min           -0.645
_refine_diff_density_rms           0.166
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_matrix_type             full
_refine_ls_number_parameters       38
_refine_ls_number_reflns           481
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0137
_refine_ls_R_factor_gt             0.0128
_refine_ls_restrained_S_all        1.058
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0296
_refine_ls_wR_factor_ref           0.0303
_refine_special_details
;
1. Shared sites
{Ni1, Fe1}
{Ni4, Fe4}
{Ni2, Fe2}
2. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Fe1)
Uanis(Ni4) = Uanis(Fe4)
Uanis(Ni2) = Uanis(Fe2)
3. Others
 Sof(Fe1)=1-FVAR(1)
 Sof(Ni1)=FVAR(1)
 Sof(Fe2)=1-FVAR(2)
 Sof(Ni2)=FVAR(2)
 Sof(Fe4)=0.33333*(1-FVAR(4))
 Sof(Ni4)=0.33333*FVAR(4)
;

_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ni1 Ni 0.33087(3) 0.41408(4) 0.05214(2) 0.01257(9) Uani 0.859(15) 1 d . . . .
 .
 Fe1 Fe 0.33087(3) 0.41408(4) 0.05214(2) 0.01257(9) Uani 0.141(15) 1 d . . . .
 .
 Ni2 Ni 0.33718(3) 0.03305(3) 0.01764(2) 0.01050(8) Uani 0.890(15) 1 d . . . .
 .
 Fe2 Fe 0.33718(3) 0.03305(3) 0.01764(2) 0.01050(8) Uani 0.110(15) 1 d . . . .
 .
 Ni3 Ni 0.666667 0.333333 0.05193(2) 0.01095(11) Uani 1 3 d S T P . .
 Ni4 Ni 0.000000 0.000000 0.06023(2) 0.01126(12) Uani 0.82(2) 3 d S T P . .
 Fe4 Fe 0.000000 0.000000 0.06023(2) 0.01126(12) Uani 0.18(2) 3 d S T P . .
 Si1 Si 0.35189(9) 0.01856(9) 0.083333 0.01133(14) Uani 1 2 d S T P . .
 Si2 Si 0.666667 0.333333 -0.00856(2) 0.00964(15) Uani 1 3 d S T P . .
 P3 P 0.000000 0.000000 0.000000 0.01086(19) Uani 1 6 d S T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ni1 Ni1 2.5468(5) 18_554 ?
 Ni1 Ni2 2.6892(5) 21 ?
 Ni1 Ni2 2.5168(3) 3_665 ?
 Ni1 Ni2 2.5186(3) 2 ?
 Ni1 Ni3 2.5454(3) . ?
 Ni1 Ni4 2.6558(4) 16_554 ?
 Ni1 Ni4 2.5425(3) . ?
 Ni1 Si1 2.3112(3) 3_665 ?
 Ni1 Si1 2.4184(6) 2 ?
 Ni1 Si2 2.3533(6) 19_665 ?
 Ni2 Ni2 2.5266(3) 20 ?
 Ni2 Ni2 2.5266(3) 21 ?
 Ni2 Ni3 2.4726(3) . ?
 Ni2 Ni4 2.6844(3) . ?
 Ni2 Si1 2.5019(4) . ?
 Ni2 Si2 2.4491(3) 19_655 ?
 Ni2 Si2 2.3254(4) . ?
 Ni2 P3 2.2441(2) . ?
 Ni3 Ni3 2.3866(7) 16_544 ?
 Ni3 Si1 2.4102(6) 2_655 ?
 Ni3 Si1 2.4102(6) 3_665 ?
 Ni3 Si1 2.4102(6) . ?
 Ni3 Si2 2.2983(9) . ?
 Ni4 Si1 2.4447(3) 2 ?
 Ni4 Si1 2.4448(4) . ?
 Ni4 Si1 2.4447(4) 3 ?
 Ni4 P3 2.2887(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Ni1 Ni1 Ni2 149.049(15) 18_554 21 ?
 Ni1 Ni1 Ni4 58.463(11) 18_554 16_554 ?
 Ni2 Ni1 Ni1 113.117(10) 2 18_554 ?
 Ni2 Ni1 Ni1 133.854(8) 3_665 18_554 ?
 Ni2 Ni1 Ni2 113.027(14) 3_665 2 ?
 Ni2 Ni1 Ni2 64.017(10) 3_665 21 ?
 Ni2 Ni1 Ni2 57.934(8) 2 21 ?
 Ni2 Ni1 Ni3 58.474(8) 3_665 . ?
 Ni2 Ni1 Ni3 138.999(12) 2 . ?
 Ni2 Ni1 Ni4 64.062(9) 2 . ?
 Ni2 Ni1 Ni4 143.451(12) 3_665 . ?
 Ni2 Ni1 Ni4 106.852(11) 3_665 16_554 ?
 Ni2 Ni1 Ni4 106.800(10) 2 16_554 ?
 Ni3 Ni1 Ni1 86.339(9) . 18_554 ?
 Ni3 Ni1 Ni2 86.465(10) . 21 ?
 Ni3 Ni1 Ni4 114.048(10) . 16_554 ?
 Ni4 Ni1 Ni1 62.910(11) . 18_554 ?
 Ni4 Ni1 Ni2 88.516(11) . 21 ?
 Ni4 Ni1 Ni2 149.906(12) 16_554 21 ?
 Ni4 Ni1 Ni3 98.479(8) . . ?
 Ni4 Ni1 Ni4 108.641(9) . 16_554 ?
 Si1 Ni1 Ni1 74.673(12) 3_665 18_554 ?
 Si1 Ni1 Ni1 58.228(9) 2 18_554 ?
 Si1 Ni1 Ni2 154.895(13) 2 3_665 ?
 Si1 Ni1 Ni2 158.055(19) 3_665 2 ?
 Si1 Ni1 Ni2 118.437(11) 2 21 ?
 Si1 Ni1 Ni2 60.855(11) 2 2 ?
 Si1 Ni1 Ni2 125.699(9) 3_665 21 ?
 Si1 Ni1 Ni2 62.250(10) 3_665 3_665 ?
 Si1 Ni1 Ni3 59.274(14) 3_665 . ?
 Si1 Ni1 Ni3 143.341(14) 2 . ?
 Si1 Ni1 Ni4 57.379(6) 2 16_554 ?
 Si1 Ni1 Ni4 58.987(6) 2 . ?
 Si1 Ni1 Ni4 133.581(16) 3_665 . ?
 Si1 Ni1 Ni4 58.480(11) 3_665 16_554 ?
 Si1 Ni1 Si1 113.342(14) 3_665 2 ?
 Si1 Ni1 Si2 102.742(16) 3_665 19_665 ?
 Si2 Ni1 Ni1 151.748(17) 19_665 18_554 ?
 Si2 Ni1 Ni2 60.243(8) 19_665 2 ?
 Si2 Ni1 Ni2 54.431(15) 19_665 21 ?
 Si2 Ni1 Ni2 60.271(8) 19_665 3_665 ?
 Si2 Ni1 Ni3 117.063(12) 19_665 . ?
 Si2 Ni1 Ni4 95.695(19) 19_665 16_554 ?
 Si2 Ni1 Ni4 123.500(11) 19_665 . ?
 Si2 Ni1 Si1 99.568(14) 19_665 2 ?
 Ni1 Ni2 Ni1 128.823(10) 3 20 ?
 Ni1 Ni2 Ni1 115.982(10) 2_655 20 ?
 Ni1 Ni2 Ni1 70.229(12) 2_655 3 ?
 Ni1 Ni2 Ni2 139.526(8) 3 21 ?
 Ni1 Ni2 Ni2 111.173(11) 2_655 20 ?
 Ni1 Ni2 Ni2 148.896(10) 2_655 21 ?
 Ni1 Ni2 Ni2 64.418(11) 3 20 ?
 Ni1 Ni2 Ni4 108.164(13) 2_655 . ?
 Ni1 Ni2 Ni4 58.401(7) 3 . ?
 Ni2 Ni2 Ni1 57.646(10) 21 20 ?
 Ni2 Ni2 Ni1 66.750(11) 20 20 ?
 Ni2 Ni2 Ni2 94.459(12) 20 21 ?
 Ni2 Ni2 Ni4 88.954(8) 21 . ?
 Ni2 Ni2 Ni4 88.954(9) 20 . ?
 Ni3 Ni2 Ni1 113.580(13) . 3 ?
 Ni3 Ni2 Ni1 61.341(8) . 2_655 ?
 Ni3 Ni2 Ni1 112.486(12) . 20 ?
 Ni3 Ni2 Ni2 91.692(11) . 21 ?
 Ni3 Ni2 Ni2 171.772(8) . 20 ?
 Ni3 Ni2 Ni4 96.627(11) . . ?
 Ni3 Ni2 Si1 57.958(16) . . ?
 Ni4 Ni2 Ni1 134.739(11) . 20 ?
 Si1 Ni2 Ni1 54.841(8) . 2_655 ?
 Si1 Ni2 Ni1 168.460(15) . 20 ?
 Si1 Ni2 Ni1 57.594(15) . 3 ?
 Si1 Ni2 Ni2 121.638(17) . 20 ?
 Si1 Ni2 Ni2 125.519(12) . 21 ?
 Si1 Ni2 Ni4 56.117(11) . . ?
 Si2 Ni2 Ni1 160.003(13) . 3 ?
 Si2 Ni2 Ni1 56.531(14) 19_655 3 ?
 Si2 Ni2 Ni1 83.757(18) 19_655 20 ?
 Si2 Ni2 Ni1 56.555(14) 19_655 2_655 ?
 Si2 Ni2 Ni1 55.404(18) . 20 ?
 Si2 Ni2 Ni1 90.274(13) . 2_655 ?
 Si2 Ni2 Ni2 121.87(2) . 20 ?
 Si2 Ni2 Ni2 55.697(11) 19_655 20 ?
 Si2 Ni2 Ni2 139.50(2) 19_655 21 ?
 Si2 Ni2 Ni2 60.462(11) . 21 ?
 Si2 Ni2 Ni3 57.14(2) . . ?
 Si2 Ni2 Ni3 116.245(12) 19_655 . ?
 Si2 Ni2 Ni4 135.938(12) . . ?
 Si2 Ni2 Ni4 114.263(13) 19_655 . ?
 Si2 Ni2 Si1 94.783(19) 19_655 . ?
 Si2 Ni2 Si1 114.96(2) . . ?
 Si2 Ni2 Si2 109.326(8) . 19_655 ?
 P3 Ni2 Ni1 84.490(9) . 3 ?
 P3 Ni2 Ni1 154.692(11) . 2_655 ?
 P3 Ni2 Ni1 80.588(8) . 20 ?
 P3 Ni2 Ni2 55.740(2) . 21 ?
 P3 Ni2 Ni2 55.740(3) . 20 ?
 P3 Ni2 Ni3 132.487(9) . . ?
 P3 Ni2 Ni4 54.456(10) . . ?
 P3 Ni2 Si1 110.529(12) . . ?
 P3 Ni2 Si2 115.021(13) . . ?
 P3 Ni2 Si2 110.356(10) . 19_655 ?
 Ni1 Ni3 Ni1 120.0 2_655 . ?
 Ni1 Ni3 Ni1 120.0 3_665 . ?
 Ni1 Ni3 Ni1 120.0 2_655 3_665 ?
 Ni2 Ni3 Ni1 147.886(16) . 3_665 ?
 Ni2 Ni3 Ni1 69.825(7) . . ?
 Ni2 Ni3 Ni1 60.186(7) 2_655 3_665 ?
 Ni2 Ni3 Ni1 60.185(7) . 2_655 ?
 Ni2 Ni3 Ni1 60.186(7) 3_665 . ?
 Ni2 Ni3 Ni1 69.825(7) 2_655 2_655 ?
 Ni2 Ni3 Ni1 147.886(16) 2_655 . ?
 Ni2 Ni3 Ni1 69.825(7) 3_665 3_665 ?
 Ni2 Ni3 Ni1 147.886(16) 3_665 2_655 ?
 Ni2 Ni3 Ni2 94.792(12) . 3_665 ?
 Ni2 Ni3 Ni2 94.793(12) 2_655 . ?
 Ni2 Ni3 Ni2 94.792(12) 2_655 3_665 ?
 Ni3 Ni3 Ni1 89.822(9) 16_544 2_655 ?
 Ni3 Ni3 Ni1 89.821(9) 16_544 . ?
 Ni3 Ni3 Ni1 89.822(9) 16_544 3_665 ?
 Ni3 Ni3 Ni2 121.797(9) 16_544 3_665 ?
 Ni3 Ni3 Ni2 121.797(9) 16_544 2_655 ?
 Ni3 Ni3 Ni2 121.797(9) 16_544 . ?
 Ni3 Ni3 Si1 60.323(11) 16_544 2_655 ?
 Ni3 Ni3 Si1 60.323(11) 16_544 3_665 ?
 Ni3 Ni3 Si1 60.321(11) 16_544 . ?
 Si1 Ni3 Ni1 148.500(16) . 3_665 ?
 Si1 Ni3 Ni1 55.518(6) 3_665 . ?
 Si1 Ni3 Ni1 55.519(6) . 2_655 ?
 Si1 Ni3 Ni1 148.501(16) 2_655 . ?
 Si1 Ni3 Ni1 73.074(6) 2_655 2_655 ?
 Si1 Ni3 Ni1 73.075(6) . . ?
 Si1 Ni3 Ni1 148.502(16) 3_665 2_655 ?
 Si1 Ni3 Ni1 73.074(6) 3_665 3_665 ?
 Si1 Ni3 Ni1 55.519(6) 2_655 3_665 ?
 Si1 Ni3 Ni2 125.291(5) 2_655 3_665 ?
 Si1 Ni3 Ni2 132.852(6) 2_655 . ?
 Si1 Ni3 Ni2 61.630(11) . . ?
 Si1 Ni3 Ni2 61.629(11) 3_665 3_665 ?
 Si1 Ni3 Ni2 125.291(5) . 2_655 ?
 Si1 Ni3 Ni2 132.853(6) . 3_665 ?
 Si1 Ni3 Ni2 61.629(11) 2_655 2_655 ?
 Si1 Ni3 Ni2 132.852(6) 3_665 2_655 ?
 Si1 Ni3 Ni2 125.290(5) 3_665 . ?
 Si1 Ni3 Si1 97.601(14) 3_665 . ?
 Si1 Ni3 Si1 97.602(14) 2_655 3_665 ?
 Si1 Ni3 Si1 97.601(14) 2_655 . ?
 Si2 Ni3 Ni1 90.179(9) . . ?
 Si2 Ni3 Ni1 90.178(9) . 3_665 ?
 Si2 Ni3 Ni1 90.178(9) . 2_655 ?
 Si2 Ni3 Ni2 58.203(9) . . ?
 Si2 Ni3 Ni2 58.203(9) . 2_655 ?
 Si2 Ni3 Ni2 58.203(9) . 3_665 ?
 Si2 Ni3 Ni3 180.0 . 16_544 ?
 Si2 Ni3 Si1 119.677(11) . 3_665 ?
 Si2 Ni3 Si1 119.677(11) . 2_655 ?
 Si2 Ni3 Si1 119.679(11) . . ?
 Ni1 Ni4 Ni1 58.626(10) 3 17_544 ?
 Ni1 Ni4 Ni1 107.640(9) 3 18_554 ?
 Ni1 Ni4 Ni1 107.639(9) . 16_444 ?
 Ni1 Ni4 Ni1 66.089(13) 18_554 16_444 ?
 Ni1 Ni4 Ni1 58.626(10) 2 16_444 ?
 Ni1 Ni4 Ni1 66.089(13) 18_554 17_544 ?
 Ni1 Ni4 Ni1 119.974(9) 2 18_554 ?
 Ni1 Ni4 Ni1 118.557(4) 2 3 ?
 Ni1 Ni4 Ni1 107.640(9) 2 17_544 ?
 Ni1 Ni4 Ni1 119.974(9) . 17_544 ?
 Ni1 Ni4 Ni1 119.974(9) 3 16_444 ?
 Ni1 Ni4 Ni1 118.557(4) 2 . ?
 Ni1 Ni4 Ni1 66.089(13) 16_444 17_544 ?
 Ni1 Ni4 Ni1 118.558(4) 3 . ?
 Ni1 Ni4 Ni1 58.625(10) . 18_554 ?
 Si1 Ni4 Ni1 53.695(8) . 18_554 ?
 Si1 Ni4 Ni1 163.800(17) 2 3 ?
 Si1 Ni4 Ni1 107.957(16) 2 17_544 ?
 Si1 Ni4 Ni1 72.562(13) 2 2 ?
 Si1 Ni4 Ni1 107.957(16) 3 18_554 ?
 Si1 Ni4 Ni1 163.799(17) 3 . ?
 Si1 Ni4 Ni1 56.426(12) 2 18_554 ?
 Si1 Ni4 Ni1 57.974(11) 2 . ?
 Si1 Ni4 Ni1 57.975(11) . 3 ?
 Si1 Ni4 Ni1 56.426(12) 3 16_444 ?
 Si1 Ni4 Ni1 53.696(8) 3 17_544 ?
 Si1 Ni4 Ni1 53.696(8) 2 16_444 ?
 Si1 Ni4 Ni1 56.424(12) . 17_544 ?
 Si1 Ni4 Ni1 107.956(16) . 16_444 ?
 Si1 Ni4 Ni1 163.798(17) . 2 ?
 Si1 Ni4 Ni1 57.975(11) 3 2 ?
 Si1 Ni4 Ni1 72.563(13) . . ?
 Si1 Ni4 Ni1 72.562(13) 3 3 ?
 Si1 Ni4 Si1 107.857(9) 3 2 ?
 Si1 Ni4 Si1 107.856(9) 3 . ?
 Si1 Ni4 Si1 107.856(10) 2 . ?
 P3 Ni4 Ni1 140.976(8) . 16_444 ?
 P3 Ni4 Ni1 140.976(8) . 17_544 ?
 P3 Ni4 Ni1 140.976(8) . 18_554 ?
 P3 Ni4 Ni1 83.050(9) . 2 ?
 P3 Ni4 Ni1 83.051(9) . . ?
 P3 Ni4 Ni1 83.050(9) . 3 ?
 P3 Ni4 Si1 111.041(9) . 3 ?
 P3 Ni4 Si1 111.041(9) . 2 ?
 P3 Ni4 Si1 111.043(9) . . ?
 Ni1 Si1 Ni1 158.05(3) 2_655 18_554 ?
 Ni1 Si1 Ni1 75.488(14) 18_554 17_544 ?
 Ni1 Si1 Ni1 125.048(19) 2_655 17_544 ?
 Ni1 Si1 Ni1 75.487(14) 2_655 3 ?
 Ni1 Si1 Ni1 125.047(19) 18_554 3 ?
 Ni1 Si1 Ni1 63.547(19) 3 17_544 ?
 Ni1 Si1 Ni2 61.552(10) 17_544 16_544 ?
 Ni1 Si1 Ni2 62.911(8) 18_554 16_544 ?
 Ni1 Si1 Ni2 117.099(9) 2_655 16_544 ?
 Ni1 Si1 Ni2 117.097(9) 18_554 . ?
 Ni1 Si1 Ni2 118.42(2) 3 16_544 ?
 Ni1 Si1 Ni2 118.42(2) 17_544 . ?
 Ni1 Si1 Ni2 62.908(9) 2_655 . ?
 Ni1 Si1 Ni2 61.550(10) 3 . ?
 Ni1 Si1 Ni3 65.206(12) 2_655 . ?
 Ni1 Si1 Ni3 65.209(12) 18_554 16_544 ?
 Ni1 Si1 Ni3 95.079(19) 2_655 16_544 ?
 Ni1 Si1 Ni3 95.081(19) 18_554 . ?
 Ni1 Si1 Ni4 67.827(10) 2_655 16_544 ?
 Ni1 Si1 Ni4 124.701(14) 2_655 . ?
 Ni1 Si1 Ni4 63.038(13) 3 . ?
 Ni1 Si1 Ni4 124.703(13) 18_554 16_544 ?
 Ni1 Si1 Ni4 67.825(10) 18_554 . ?
 Ni1 Si1 Ni4 66.200(15) 3 16_544 ?
 Ni1 Si1 Ni4 63.039(13) 17_544 16_544 ?
 Ni1 Si1 Ni4 66.198(15) 17_544 . ?
 Ni2 Si1 Ni2 179.97(5) . 16_544 ?
 Ni3 Si1 Ni1 168.906(6) . 17_544 ?
 Ni3 Si1 Ni1 119.729(11) . 3 ?
 Ni3 Si1 Ni1 168.907(6) 16_544 3 ?
 Ni3 Si1 Ni1 119.735(12) 16_544 17_544 ?
 Ni3 Si1 Ni2 60.412(11) . . ?
 Ni3 Si1 Ni2 60.416(11) 16_544 16_544 ?
 Ni3 Si1 Ni2 119.62(2) 16_544 . ?
 Ni3 Si1 Ni2 119.62(2) . 16_544 ?
 Ni3 Si1 Ni3 59.35(2) . 16_544 ?
 Ni3 Si1 Ni4 128.002(10) 16_544 . ?
 Ni3 Si1 Ni4 105.077(10) . . ?
 Ni3 Si1 Ni4 128.002(10) . 16_544 ?
 Ni3 Si1 Ni4 105.079(10) 16_544 16_544 ?
 Ni4 Si1 Ni2 65.718(10) 16_544 16_544 ?
 Ni4 Si1 Ni2 114.263(15) 16_544 . ?
 Ni4 Si1 Ni2 65.719(10) . . ?
 Ni4 Si1 Ni2 114.264(15) . 16_544 ?
 Ni4 Si1 Ni4 119.47(2) . 16_544 ?
 Ni1 Si2 Ni1 75.96(2) 20 19_665 ?
 Ni1 Si2 Ni1 75.96(2) 21_655 20 ?
 Ni1 Si2 Ni1 75.96(2) 21_655 19_665 ?
 Ni1 Si2 Ni2 127.18(3) 20 20_665 ?
 Ni1 Si2 Ni2 63.226(11) 21_655 19_655 ?
 Ni1 Si2 Ni2 63.174(11) 19_665 21 ?
 Ni1 Si2 Ni2 127.18(3) 19_665 19_655 ?
 Ni1 Si2 Ni2 127.18(3) 21_655 21 ?
 Ni1 Si2 Ni2 63.174(11) 20 19_655 ?
 Ni1 Si2 Ni2 63.175(11) 21_655 20_665 ?
 Ni1 Si2 Ni2 63.226(11) 20 21 ?
 Ni1 Si2 Ni2 63.226(11) 19_665 20_665 ?
 Ni2 Si2 Ni1 70.164(12) 2_655 21_655 ?
 Ni2 Si2 Ni1 125.568(12) 3_665 21_655 ?
 Ni2 Si2 Ni1 125.568(12) 2_655 20 ?
 Ni2 Si2 Ni1 131.399(14) . 21_655 ?
 Ni2 Si2 Ni1 125.569(12) . 19_665 ?
 Ni2 Si2 Ni1 70.164(12) 3_665 19_665 ?
 Ni2 Si2 Ni1 70.165(12) . 20 ?
 Ni2 Si2 Ni1 131.399(14) 2_655 19_665 ?
 Ni2 Si2 Ni1 131.399(13) 3_665 20 ?
 Ni2 Si2 Ni2 63.840(9) 2_655 19_655 ?
 Ni2 Si2 Ni2 118.049(9) 20_665 21 ?
 Ni2 Si2 Ni2 70.673(8) 3_665 21 ?
 Ni2 Si2 Ni2 70.673(8) . 19_655 ?
 Ni2 Si2 Ni2 162.32(3) 2_655 21 ?
 Ni2 Si2 Ni2 162.32(3) 3_665 19_655 ?
 Ni2 Si2 Ni2 118.049(9) 19_655 21 ?
 Ni2 Si2 Ni2 103.01(2) 2_655 3_665 ?
 Ni2 Si2 Ni2 118.049(9) 19_655 20_665 ?
 Ni2 Si2 Ni2 70.673(8) 2_655 20_665 ?
 Ni2 Si2 Ni2 63.840(9) . 21 ?
 Ni2 Si2 Ni2 162.32(3) . 20_665 ?
 Ni2 Si2 Ni2 103.01(2) 2_655 . ?
 Ni2 Si2 Ni2 63.840(9) 3_665 20_665 ?
 Ni2 Si2 Ni2 103.01(2) . 3_665 ?
 Ni3 Si2 Ni1 134.717(15) . 21_655 ?
 Ni3 Si2 Ni1 134.717(15) . 20 ?
 Ni3 Si2 Ni1 134.717(15) . 19_665 ?
 Ni3 Si2 Ni2 64.652(18) . . ?
 Ni3 Si2 Ni2 64.653(18) . 3_665 ?
 Ni3 Si2 Ni2 98.099(18) . 20_665 ?
 Ni3 Si2 Ni2 98.099(18) . 21 ?
 Ni3 Si2 Ni2 98.099(18) . 19_655 ?
 Ni3 Si2 Ni2 64.653(18) . 2_655 ?
 Ni2 P3 Ni2 111.480(5) 2 . ?
 Ni2 P3 Ni2 180.000(14) 20 2 ?
 Ni2 P3 Ni2 68.520(5) 20 . ?
 Ni2 P3 Ni2 180.000(13) 21 3 ?
 Ni2 P3 Ni2 68.520(5) 21 . ?
 Ni2 P3 Ni2 111.481(5) 19 20 ?
 Ni2 P3 Ni2 111.481(5) 3 2 ?
 Ni2 P3 Ni2 111.481(5) 21 20 ?
 Ni2 P3 Ni2 180.0 19 . ?
 Ni2 P3 Ni2 68.519(5) 3 20 ?
 Ni2 P3 Ni2 111.480(5) 3 . ?
 Ni2 P3 Ni2 68.519(5) 19 2 ?
 Ni2 P3 Ni2 111.481(5) 19 21 ?
 Ni2 P3 Ni2 68.519(5) 21 2 ?
 Ni2 P3 Ni2 68.519(5) 19 3 ?
 Ni2 P3 Ni4 72.622(6) 19 19 ?
 Ni2 P3 Ni4 107.378(6) 20 . ?
 Ni2 P3 Ni4 107.378(5) 21 . ?
 Ni2 P3 Ni4 72.622(5) 21 19 ?
 Ni2 P3 Ni4 72.621(5) . . ?
 Ni2 P3 Ni4 107.378(5) 3 19 ?
 Ni2 P3 Ni4 72.622(5) 3 . ?
 Ni2 P3 Ni4 72.622(6) 20 19 ?
 Ni2 P3 Ni4 72.622(6) 2 . ?
 Ni2 P3 Ni4 107.378(6) 2 19 ?
 Ni2 P3 Ni4 107.379(5) . 19 ?
 Ni2 P3 Ni4 107.378(6) 19 . ?
 Ni4 P3 Ni4 180.0 19 . ?

