# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68771469
_cell_length_b   5.67707152
_cell_length_c   5.69832572
_cell_angle_alpha   89.99515038
_cell_angle_beta   89.99884575
_cell_angle_gamma   89.99929982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2
_chemical_formula_sum   'Ni4 S8'
_cell_volume   183.99644723
_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  0.99532253  0.99615300  0.00232314  1.0
  Ni  Ni1  1  0.49564842  0.49578605  0.00265373  1.0
  Ni  Ni2  1  0.99576008  0.49625476  0.50248187  1.0
  Ni  Ni3  1  0.49543136  0.99606467  0.50246500  1.0
  S  S4  1  0.60043684  0.10004381  0.89633421  1.0
  S  S5  1  0.89068918  0.60021886  0.10868501  1.0
  S  S6  1  0.60075191  0.60018153  0.60881979  1.0
  S  S7  1  0.89053676  0.10040757  0.39618316  1.0
  S  S8  1  0.39043709  0.89173723  0.10866171  1.0
  S  S9  1  0.10070170  0.39205293  0.89632701  1.0
  S  S10  1  0.39079489  0.39194457  0.39652284  1.0
  S  S11  1  0.10048926  0.89215400  0.60854553  1.0