# generated using pymatgen
data_NiPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16327728
_cell_length_b   6.16327728
_cell_length_c   6.93231534
_cell_angle_alpha   81.51156731
_cell_angle_beta   81.51156731
_cell_angle_gamma   120.03129151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPSe3
_chemical_formula_sum   'Ni2 P2 Se6'
_cell_volume   217.80825324
_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
  Ni  Ni0  1  0.66664900  0.33335100  0.00000000  1.0
  Ni  Ni1  1  0.33335100  0.66664900  0.00000000  1.0
  P  P2  1  0.05641300  0.05641300  0.83079600  1.0
  P  P3  1  0.94358700  0.94358700  0.16920400  1.0
  Se  Se4  1  0.71845000  0.71845000  0.76885100  1.0
  Se  Se5  1  0.28155000  0.28155000  0.23114900  1.0
  Se  Se6  1  0.07724400  0.43554600  0.76895200  1.0
  Se  Se7  1  0.43554600  0.07724400  0.76895200  1.0
  Se  Se8  1  0.92275600  0.56445400  0.23104800  1.0
  Se  Se9  1  0.56445400  0.92275600  0.23104800  1.0