# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58622963
_cell_length_b   5.60904184
_cell_length_c   3.52916152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni2 S4'
_cell_volume   90.78539985
_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  0.50000000  0.50000000  0.50000000  1
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1
  S  S2  1  0.50000000  0.31653700  0.88925000  1
  S  S3  1  0.00000000  0.18346300  0.38925000  1
  S  S4  1  0.00000000  0.81653700  0.61075000  1
  S  S5  1  0.50000000  0.68346300  0.11075000  1
