# generated using pymatgen
data_Nb4NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68530125
_cell_length_b   6.68530125
_cell_length_c   11.95012116
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4NiS8
_chemical_formula_sum   'Nb8 Ni2 S16'
_cell_volume   462.53532261
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.00000000  0.00000000  0.25000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.75000000  1
  Nb  Nb2  1  0.50601200  0.01202300  0.25000000  1
  Nb  Nb3  1  0.98797700  0.49398800  0.25000000  1
  Nb  Nb4  1  0.50601200  0.49398800  0.25000000  1
  Nb  Nb5  1  0.49398800  0.98797700  0.75000000  1
  Nb  Nb6  1  0.01202300  0.50601200  0.75000000  1
  Nb  Nb7  1  0.49398800  0.50601200  0.75000000  1
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1
  Ni  Ni9  1  0.00000000  0.00000000  0.00000000  1
  S  S10  1  0.33333300  0.66666700  0.88503600  1
  S  S11  1  0.66666700  0.33333300  0.11496400  1
  S  S12  1  0.66666700  0.33333300  0.38503600  1
  S  S13  1  0.33333300  0.66666700  0.61496400  1
  S  S14  1  0.83260600  0.66521200  0.88092800  1
  S  S15  1  0.33478800  0.16739400  0.88092800  1
  S  S16  1  0.83260600  0.16739400  0.88092800  1
  S  S17  1  0.16739400  0.33478800  0.11907200  1
  S  S18  1  0.66521200  0.83260600  0.11907200  1
  S  S19  1  0.16739400  0.83260600  0.11907200  1
  S  S20  1  0.16739400  0.33478800  0.38092800  1
  S  S21  1  0.66521200  0.83260600  0.38092800  1
  S  S22  1  0.16739400  0.83260600  0.38092800  1
  S  S23  1  0.83260600  0.66521200  0.61907200  1
  S  S24  1  0.33478800  0.16739400  0.61907200  1
  S  S25  1  0.83260600  0.16739400  0.61907200  1
