# generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81952571
_cell_length_b   5.81952551
_cell_length_c   11.97525096
_cell_angle_alpha   90.00000295
_cell_angle_beta   90.00000088
_cell_angle_gamma   119.99959917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3NiS6
_chemical_formula_sum   'Nb6 Ni2 S12'
_cell_volume   351.23046372
_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  -0.00000096  -0.00000091  0.00002580  1.0
  Nb  Nb1  1  0.00000098  0.00000103  0.49997408  1.0
  Nb  Nb2  1  0.33333411  0.66666730  0.50297706  1.0
  Nb  Nb3  1  0.66666586  0.33333281  0.00303711  1.0
  Nb  Nb4  1  0.66666731  0.33333421  0.49696439  1.0
  Nb  Nb5  1  0.33333266  0.66666588  0.99702116  1.0
  Ni  Ni6  1  0.33332907  0.66667091  0.25012098  1.0
  Ni  Ni7  1  0.66667090  0.33332910  0.74987875  1.0
  S  S8  1  0.33222369  -0.00167964  0.13075879  1.0
  S  S9  1  0.00167880  0.33390358  0.13075871  1.0
  S  S10  1  0.66777005  0.00168611  0.63068090  1.0
  S  S11  1  -0.00168620  0.33223402  0.86928237  1.0
  S  S12  1  0.66609567  0.66777585  0.13075901  1.0
  S  S13  1  -0.00168509  0.66608389  0.63068082  1.0
  S  S14  1  0.33392031  0.00168539  0.86928242  1.0
  S  S15  1  0.00168308  0.66777969  0.36927820  1.0
  S  S16  1  0.33391698  0.33223062  0.63068112  1.0
  S  S17  1  0.66609645  -0.00168212  0.36927825  1.0
  S  S18  1  0.66776548  0.66607890  0.86928213  1.0
  S  S19  1  0.33222087  0.33390435  0.36927796  1.0