data_Pt3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   20.0
_cell_angle_beta   20.0
_cell_angle_gamma   20.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt3 Se1'
_cell_volume   65.61
_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  0.0  0.92  1.0
  Pt  Pt1  1  0.0  0.0  0.67  1.0
  Pt  Pt2  1  0.0  0.0  0.42  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   5.19
_cell_length_b   2.99
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pt3Se
_chemical_formula_sum   'Pt6 Se2'
_cell_volume   131.22
_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  2  -0.0  0.0  0.33  1.0
  Pt  Pt1  2  -0.0  0.0  0.08  1.0
  Pt  Pt2  2  0.0  0.0  0.58  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Pt Pt Pt Se