# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10619831
_cell_length_b   3.56859492
_cell_length_c   5.76650853
_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   187.39038161
_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  0.25000000  0.33263700  0.86628200  1
  Ni  Ni1  1  0.25000000  0.16736300  0.36628200  1
  Ni  Ni2  1  0.75000000  0.66736300  0.13371800  1
  Ni  Ni3  1  0.75000000  0.83263700  0.63371800  1
  S  S4  1  0.25000000  0.94025800  0.78965600  1
  S  S5  1  0.25000000  0.55974200  0.28965600  1
  S  S6  1  0.75000000  0.05974200  0.21034400  1
  S  S7  1  0.75000000  0.44025800  0.71034400  1
  S  S8  1  0.75000000  0.20773000  0.53342400  1
  S  S9  1  0.75000000  0.29227000  0.03342400  1
  S  S10  1  0.25000000  0.79227000  0.46657600  1
  S  S11  1  0.25000000  0.70773000  0.96657600  1
