# generated using pymatgen
data_CuPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26061180
_cell_length_b   4.26061180
_cell_length_c   5.79828500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPSe2
_chemical_formula_sum   'Cu1 P1 Se2'
_cell_volume   91.15366512
_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  0.00000000  0.00000000  0.48653900  1.0
  P  P1  1  0.66666700  0.33333300  0.98974200  1.0
  Se  Se2  1  0.00000000  0.00000000  0.90211500  1.0
  Se  Se3  1  0.66666700  0.33333300  0.38160400  1.0