# generated using pymatgen
data_FeNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01992280
_cell_length_b   11.41123098
_cell_length_c   8.04232129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiS2
_chemical_formula_sum   'Fe8 Ni8 S16'
_cell_volume   736.01065770
_cell_formula_units_Z   8
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
  Fe  Fe0  1  0.50000000  0.00671700  0.25022900  1
  Fe  Fe1  1  0.00000000  0.50671700  0.24977100  1
  Fe  Fe2  1  0.15504300  0.15662300  0.00000000  1
  Fe  Fe3  1  0.84495700  0.15662300  0.00000000  1
  Fe  Fe4  1  0.00000000  0.50671700  0.75022900  1
  Fe  Fe5  1  0.50000000  0.00671700  0.74977100  1
  Fe  Fe6  1  0.65504300  0.65662300  0.50000000  1
  Fe  Fe7  1  0.34495700  0.65662300  0.50000000  1
  Ni  Ni8  1  0.50000000  0.50219600  0.32801500  1
  Ni  Ni9  1  0.82905800  0.83216900  0.00000000  1
  Ni  Ni10  1  0.17094200  0.83216900  0.00000000  1
  Ni  Ni11  1  0.00000000  0.00219600  0.17198500  1
  Ni  Ni12  1  0.00000000  0.00219600  0.82801500  1
  Ni  Ni13  1  0.32905800  0.33216900  0.50000000  1
  Ni  Ni14  1  0.67094200  0.33216900  0.50000000  1
  Ni  Ni15  1  0.50000000  0.50219600  0.67198500  1
  S  S16  1  0.50000000  0.77826000  0.35713100  1
  S  S17  1  0.50000000  0.22829300  0.36389400  1
  S  S18  1  0.72496100  0.99787100  0.13948300  1
  S  S19  1  0.27503900  0.99787100  0.13948300  1
  S  S20  1  0.00000000  0.72829300  0.13610600  1
  S  S21  1  0.00000000  0.27826000  0.14286900  1
  S  S22  1  0.77503900  0.49787100  0.36051700  1
  S  S23  1  0.22496100  0.49787100  0.36051700  1
  S  S24  1  0.00000000  0.27826000  0.85713100  1
  S  S25  1  0.00000000  0.72829300  0.86389400  1
  S  S26  1  0.22496100  0.49787100  0.63948300  1
  S  S27  1  0.77503900  0.49787100  0.63948300  1
  S  S28  1  0.50000000  0.22829300  0.63610600  1
  S  S29  1  0.50000000  0.77826000  0.64286900  1
  S  S30  1  0.27503900  0.99787100  0.86051700  1
  S  S31  1  0.72496100  0.99787100  0.86051700  1
