# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46777615
_cell_length_b   9.46777615
_cell_length_c   9.46777615
_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   'Ni16 S32'
_cell_volume   848.67995288
_cell_formula_units_Z   16
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  0.12500000  0.12500000  0.12500000  1
  Ni  Ni1  1  0.87500000  0.12500000  0.87500000  1
  Ni  Ni2  1  0.62500000  0.37500000  0.87500000  1
  Ni  Ni3  1  0.87500000  0.87500000  0.12500000  1
  Ni  Ni4  1  0.12500000  0.62500000  0.62500000  1
  Ni  Ni5  1  0.87500000  0.62500000  0.37500000  1
  Ni  Ni6  1  0.62500000  0.87500000  0.37500000  1
  Ni  Ni7  1  0.87500000  0.37500000  0.62500000  1
  Ni  Ni8  1  0.62500000  0.12500000  0.62500000  1
  Ni  Ni9  1  0.37500000  0.12500000  0.37500000  1
  Ni  Ni10  1  0.12500000  0.37500000  0.37500000  1
  Ni  Ni11  1  0.37500000  0.87500000  0.62500000  1
  Ni  Ni12  1  0.62500000  0.62500000  0.12500000  1
  Ni  Ni13  1  0.37500000  0.62500000  0.87500000  1
  Ni  Ni14  1  0.12500000  0.87500000  0.87500000  1
  Ni  Ni15  1  0.37500000  0.37500000  0.12500000  1
  S  S16  1  0.13708300  0.36291700  0.13708300  1
  S  S17  1  0.86291700  0.86291700  0.36291700  1
  S  S18  1  0.13708300  0.13708300  0.36291700  1
  S  S19  1  0.36291700  0.13708300  0.13708300  1
  S  S20  1  0.38708300  0.38708300  0.88708300  1
  S  S21  1  0.11291700  0.88708300  0.11291700  1
  S  S22  1  0.88708300  0.11291700  0.11291700  1
  S  S23  1  0.11291700  0.11291700  0.88708300  1
  S  S24  1  0.13708300  0.86291700  0.63708300  1
  S  S25  1  0.86291700  0.36291700  0.86291700  1
  S  S26  1  0.13708300  0.63708300  0.86291700  1
  S  S27  1  0.36291700  0.63708300  0.63708300  1
  S  S28  1  0.38708300  0.88708300  0.38708300  1
  S  S29  1  0.11291700  0.38708300  0.61291700  1
  S  S30  1  0.88708300  0.61291700  0.61291700  1
  S  S31  1  0.11291700  0.61291700  0.38708300  1
  S  S32  1  0.63708300  0.36291700  0.63708300  1
  S  S33  1  0.36291700  0.86291700  0.86291700  1
  S  S34  1  0.63708300  0.13708300  0.86291700  1
  S  S35  1  0.86291700  0.13708300  0.63708300  1
  S  S36  1  0.88708300  0.38708300  0.38708300  1
  S  S37  1  0.61291700  0.88708300  0.61291700  1
  S  S38  1  0.38708300  0.11291700  0.61291700  1
  S  S39  1  0.61291700  0.11291700  0.38708300  1
  S  S40  1  0.63708300  0.86291700  0.13708300  1
  S  S41  1  0.36291700  0.36291700  0.36291700  1
  S  S42  1  0.63708300  0.63708300  0.36291700  1
  S  S43  1  0.86291700  0.63708300  0.13708300  1
  S  S44  1  0.88708300  0.88708300  0.88708300  1
  S  S45  1  0.61291700  0.38708300  0.11291700  1
  S  S46  1  0.38708300  0.61291700  0.11291700  1
  S  S47  1  0.61291700  0.61291700  0.88708300  1
