# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48929109
_cell_length_b   6.55675553
_cell_length_c   6.17952092
_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   181.89533643
_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  0.75000000  0.35957700  1
  Ni  Ni1  1  0.00000000  0.25000000  0.64042300  1
  Ni  Ni2  1  0.50000000  0.25000000  0.14042300  1
  Ni  Ni3  1  0.50000000  0.75000000  0.85957700  1
  S  S4  1  0.30874200  0.45479900  0.41221000  1
  S  S5  1  0.69125800  0.04520100  0.41221000  1
  S  S6  1  0.80874200  0.54520100  0.08779000  1
  S  S7  1  0.80874200  0.04520100  0.91221000  1
  S  S8  1  0.69125800  0.54520100  0.58779000  1
  S  S9  1  0.30874200  0.95479900  0.58779000  1
  S  S10  1  0.19125800  0.45479900  0.91221000  1
  S  S11  1  0.19125800  0.95479900  0.08779000  1
