data_Pt3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt3 Se1'
_cell_volume   65.8
_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
  Pt  Pt0  1  0.0  0.42  0.41  1.0
  Pt  Pt1  1  0.42  0.0  0.41  1.0
  Pt  Pt2  1  0.42  0.42  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Pt3Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt6 Se2'
_cell_volume   131.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Pt  Pt0  4  0.21  0.21  0.41  1.0
  Pt  Pt1  2  0.42  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Pt Pt Pt Se
Pt3Se crystallizes in the monoclinic Cm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 1-coordinate geometry to four equivalent Pt(2) and three equivalent Se(1) atoms. There are a spread of Pt(1)-Pt(2) bond distances ranging from 2.32-3.27 Å. There are a spread of Pt(1)-Se(1) bond distances ranging from 2.32-3.04 Å. In the second Pt site, Pt(2) is bonded in a 11-coordinate geometry to two equivalent Pt(2), eight equivalent Pt(1), and one Se(1) atom. Both Pt(2)-Pt(2) bond lengths are 2.81 Å. The Pt(2)-Se(1) bond length is 2.86 Å. Se(1) is bonded in a 6-coordinate geometry to one Pt(2) and six equivalent Pt(1) atoms.