# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60853678
_cell_length_b   5.60853678
_cell_length_c   5.60853678
_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   'Ni4 S8'
_cell_volume   176.42036521
_cell_formula_units_Z   4
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  0.00000000  0.50000000  0.50000000  1
  Ni  Ni1  1  0.50000000  0.50000000  0.00000000  1
  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1
  S  S4  1  0.39316800  0.10683200  0.89316800  1
  S  S5  1  0.10683200  0.89316800  0.39316800  1
  S  S6  1  0.89316800  0.39316800  0.10683200  1
  S  S7  1  0.60683200  0.60683200  0.60683200  1
  S  S8  1  0.39316800  0.39316800  0.39316800  1
  S  S9  1  0.10683200  0.60683200  0.89316800  1
  S  S10  1  0.89316800  0.10683200  0.60683200  1
  S  S11  1  0.60683200  0.89316800  0.10683200  1
