# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73747321
_cell_length_b   5.73747321
_cell_length_c   5.73747321
_cell_angle_alpha   127.08336211
_cell_angle_beta   127.08336211
_cell_angle_gamma   78.11472452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni2 S4'
_cell_volume   116.45510208
_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  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.87500000  0.87920100  0.50420100  1.0
  S  S3  1  0.12079900  0.62500000  0.99579900  1.0
  S  S4  1  0.37500000  0.37079900  0.49579900  1.0
  S  S5  1  0.62920100  0.12500000  0.00420100  1.0