# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34304478
_cell_length_b   3.34304478
_cell_length_c   21.27543675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni3 S6'
_cell_volume   205.91761710
_cell_formula_units_Z   3
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  0.00000000  0.00000000  1
  Ni  Ni1  1  0.66666700  0.33333300  0.33333300  1
  Ni  Ni2  1  0.33333300  0.66666700  0.66666700  1
  S  S3  1  0.33333300  0.66666700  0.05551900  1
  S  S4  1  0.33333300  0.66666700  0.27781400  1
  S  S5  1  0.00000000  0.00000000  0.38885200  1
  S  S6  1  0.00000000  0.00000000  0.61114800  1
  S  S7  1  0.66666700  0.33333300  0.72218600  1
  S  S8  1  0.66666700  0.33333300  0.94448100  1
