data_CuPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.65
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPt2Se
_chemical_formula_sum   'Cu1 Pt2 Se1'
_cell_volume   63.09
_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
  Cu  Cu0  1  0.48  0.0  0.17  1.0
  Pt  Pt1  1  0.65  0.33  0.47  1.0
  Pt  Pt2  1  0.02  0.0  0.43  1.0
  Se  Se3  1  0.2  0.33  0.2  1.0

data_CuPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.51
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPt2Se
_chemical_formula_sum   'Cu1 Pt2 Se1'
_cell_volume   63.09
_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
  Cu  Cu0  1  0.52  0.83  0.0  1.0
  Pt  Pt1  1  0.35  0.53  0.67  1.0
  Pt  Pt2  1  0.98  0.57  0.0  1.0
  Se  Se3  1  0.8  0.8  0.67  1.0

Cu Pt Pt Se