data_CuPtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   5.96
_cell_length_c   2.89
_cell_angle_alpha   76.75
_cell_angle_beta   75.26
_cell_angle_gamma   27.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPtSe
_chemical_formula_sum   'Cu1 Pt1 Se1'
_cell_volume   46.87
_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  0.99  0.1  0.06  1.0
  Pt  Pt1  1  0.99  0.1  0.41  1.0
  Se  Se2  1  0.99  0.1  0.76  1.0

data_CuPtSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   11.23
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   133.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuPtSe
_chemical_formula_sum   'Cu2 Pt2 Se2'
_cell_volume   93.74
_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
  Cu  Cu0  2  0.1  0.0  0.95  1.0
  Pt  Pt1  2  0.1  0.0  0.6  1.0
  Se  Se2  2  0.1  0.0  0.26  1.0

Cu Pt Se