data_CuPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   147.85
_cell_angle_beta   129.92
_cell_angle_gamma   60.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPt2Se
_chemical_formula_sum   'Cu1 Pt2 Se1'
_cell_volume   62.81
_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  0.0  0.0  0.89  1.0
  Pt  Pt1  1  0.49  0.0  0.02  1.0
  Pt  Pt2  1  0.0  0.0  0.45  1.0
  Se  Se3  1  0.49  0.0  0.55  1.0

data_CuPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.55
_cell_length_c   5.38
_cell_angle_alpha   115.04
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPt2Se
_chemical_formula_sum   'Cu1 Pt2 Se1'
_cell_volume   62.81
_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  0.0  0.89  0.89  1.0
  Pt  Pt1  1  0.0  0.02  0.53  1.0
  Pt  Pt2  1  0.0  0.45  0.45  1.0
  Se  Se3  1  0.0  0.55  0.06  1.0

Cu Pt Pt Se