data_CuPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   143.63
_cell_angle_beta   143.63
_cell_angle_gamma   52.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPSe2
_chemical_formula_sum   'Cu1 P1 Se2'
_cell_volume   69.45
_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  0.82  0.62  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.82  0.0  0.62  1.0
  Se  Se3  1  0.0  0.0  0.24  1.0

data_CuPSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.83
_cell_angle_alpha   108.18
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPSe2
_chemical_formula_sum   'Cu1 P1 Se2'
_cell_volume   69.45
_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  0.2  0.82  0.2  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.38  0.0  0.2  1.0
  Se  Se3  1  0.76  0.0  0.76  1.0

Cu P Se Se