# generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79109964
_cell_length_b   5.79109964
_cell_length_c   11.85469933
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3NiS6
_chemical_formula_sum   'Nb6 Ni2 S12'
_cell_volume   344.30493680
_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  0.00000000  1
  Nb  Nb1  1  0.00000000  0.00000000  0.50000000  1
  Nb  Nb2  1  0.33333300  0.66666700  0.50311300  1
  Nb  Nb3  1  0.66666700  0.33333300  0.00311300  1
  Nb  Nb4  1  0.66666700  0.33333300  0.49688700  1
  Nb  Nb5  1  0.33333300  0.66666700  0.99688700  1
  Ni  Ni6  1  0.33333300  0.66666700  0.25000000  1
  Ni  Ni7  1  0.66666700  0.33333300  0.75000000  1
  S  S8  1  0.33182700  0.99913800  0.13245200  1
  S  S9  1  0.00086200  0.33268800  0.13245200  1
  S  S10  1  0.66817300  0.00086200  0.63245200  1
  S  S11  1  0.99913800  0.33182700  0.86754800  1
  S  S12  1  0.66731200  0.66817300  0.13245200  1
  S  S13  1  0.99913800  0.66731200  0.63245200  1
  S  S14  1  0.33268800  0.00086200  0.86754800  1
  S  S15  1  0.00086200  0.66817300  0.36754800  1
  S  S16  1  0.33268800  0.33182700  0.63245200  1
  S  S17  1  0.66731200  0.99913800  0.36754800  1
  S  S18  1  0.66817300  0.66731200  0.86754800  1
  S  S19  1  0.33182700  0.33268800  0.36754800  1
