# generated using pymatgen
data_CrPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34682277
_cell_length_b   6.34682277
_cell_length_c   7.01182292
_cell_angle_alpha   81.34023461
_cell_angle_beta   81.34023461
_cell_angle_gamma   119.91643135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPSe3
_chemical_formula_sum   'Cr2 P2 Se6'
_cell_volume   233.48128345
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.66729600  0.33270400  0.00000000  1.0
  Cr  Cr1  1  0.33270400  0.66729600  0.00000000  1.0
  P  P2  1  0.05667100  0.05667100  0.83170000  1.0
  P  P3  1  0.94332900  0.94332900  0.16830000  1.0
  Se  Se4  1  0.71163200  0.71163200  0.77058500  1.0
  Se  Se5  1  0.28836800  0.28836800  0.22941500  1.0
  Se  Se6  1  0.07620500  0.44033300  0.77122800  1.0
  Se  Se7  1  0.44033300  0.07620500  0.77122800  1.0
  Se  Se8  1  0.92379500  0.55966700  0.22877200  1.0
  Se  Se9  1  0.55966700  0.92379500  0.22877200  1.0