data_Structure 1
_audit_creation_method	'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date	2021-04-15
_audit_update_record	2021-04-15
_chemical_formula_sum	'Pd33 Se30 Hg3'
_chemical_formula_weight	6482.430
_cell_length_a	10.6587(1)
_cell_length_b	10.6587(1)
_cell_length_c	10.6587(1)
_cell_angle_alpha	90.00()
_cell_angle_beta	90.00()
_cell_angle_gamma	90.00()
_cell_volume	1210.9(0)
_symmetry_int_tables_number	221
_symmetry_space_group_name_H-M	'P m -3 m'
_symmetry_space_group_name_Hall	'-P_4_2_3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-z,y
6 x,-y,-z
7 x,z,-y
8 z,y,-x
9 -x,y,-z
10 -z,y,x
11 z,x,y
12 y,z,x
13 -y,-z,x
14 z,-x,-y
15 -y,z,-x
16 -z,-x,y
17 -z,x,-y
18 y,-z,-x
19 y,x,-z
20 -y,-x,-z
21 -x,z,y
22 -x,-z,-y
23 z,-y,x
24 -z,-y,-x
25 -x,-y,-z
26 y,-x,-z
27 x,y,-z
28 -y,x,-z
29 -x,z,-y
30 -x,y,z
31 -x,-z,y
32 -z,-y,x
33 x,-y,z
34 z,-y,-x
35 -z,-x,-y
36 -y,-z,-x
37 y,z,-x
38 -z,x,y
39 y,-z,x
40 z,x,-y
41 z,-x,y
42 -y,z,x
43 -y,-x,z
44 y,x,z
45 x,-z,-y
46 x,z,y
47 -z,y,-x
48 z,y,x

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pd	?	?
Se	?	?
Hg	?	?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
Pd1 Pd  0.149()  0.149()  0.3455(1)  1.000 24 m ? d ?  0.25000
Pd2 Pd  0.2609(2)  0.5000  0.5000  1.000 6 f ? d ? 0.2500
Pd3 Pd  0.0000  0.5000  0.5000  1.000 3 c ? d ? 0.2500
Pd4 Pd  0.0000  0.0000  0.0000  0.000 1 a ? d ? 0.2500
Se1 Se  0.0000  0.3304(1)  0.3304(1)  1.000 12 i ? d ? 0.2500
Se2 Se  0.5000  0.2703(1)  0.2703(1)  1.000 12 j ? d ? 0.2500
Se3 Se  0.2246(2)  0.0000  0.0000  1.000 6 e ? d ? 0.2500
Hg Hg  0.5000  0.0000  0.0000  1.000 3 d 1 d ? 0.2500

