data_SbPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.93
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPtSe2
_chemical_formula_sum   'Sb1 Pt1 Se2'
_cell_volume   79.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sb  Sb1  1  0.6  0.47  0.0  1.0
  Pt  Pt0  1  0.0  0.47  0.53  1.0
  Se  Se2  1  0.6  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_SbPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.93
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPtSe2
_chemical_formula_sum   'Sb1 Pt1 Se2'
_cell_volume   79.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sb  Sb0  1  0.6  0.47  0.0  1.0
  Pt  Pt1  1  0.0  0.47  0.53  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.6  0.0  0.53  1.0

Sb Pt Se Se
Sb Pt Se Se 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 0 + o o 0 2 o o - 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 1 + o o 1 3 o o + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + 2 2 + o o 3 3 + o o 
PtSbSe2 crystallizes in the triclinic P1 space group. Pt(1) is bonded in a 7-coordinate geometry to four equivalent Sb(1) and three equivalent Se(1) atoms. There are a spread of Pt(1)-Sb(1) bond distances ranging from 2.71-3.29 Å. There are a spread of Pt(1)-Se(1) bond distances ranging from 2.63-3.01 Å. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Pt(1) and four equivalent Se(2) atoms. There are a spread of Sb(1)-Se(2) bond distances ranging from 2.63-3.27 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to three equivalent Pt(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to four equivalent Sb(1) atoms.