data_Pt3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   149.95
_cell_angle_beta   61.07
_cell_angle_gamma   128.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt3 Se1'
_cell_volume   65.46
_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  0.43  0.3  0.1  1.0
  Pt  Pt1  1  0.43  0.7  0.1  1.0
  Pt  Pt2  1  0.0  0.75  0.91  1.0
  Se  Se3  1  0.0  0.0  0.92  1.0

data_Pt3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.82
_cell_length_c   5.51
_cell_angle_alpha   115.91
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt3 Se1'
_cell_volume   65.46
_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  0.1  0.4  0.83  1.0
  Pt  Pt1  1  0.1  0.79  0.22  1.0
  Pt  Pt2  1  0.91  0.16  0.16  1.0
  Se  Se3  1  0.92  0.92  0.92  1.0

Pt Pt Pt Se
Pt Pt Pt Se 0 3 o o - 0 2 o - - 0 1 o o o 1 3 o o - 1 3 + + - 1 2 + o - 2 3 o + o 