# generated using pymatgen
data_Nb6IrS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81507880
_cell_length_b   5.81507887
_cell_length_c   12.45452933
_cell_angle_alpha   85.55694425
_cell_angle_beta   85.55694653
_cell_angle_gamma   120.00708184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6IrS12
_chemical_formula_sum   'Nb6 Ir1 S12'
_cell_volume   360.29708872
_cell_formula_units_Z   1
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  0.08119090  0.08119090  0.75591813  1.0
  Nb  Nb1  1  0.41285726  0.74622732  0.76046659  1.0
  Nb  Nb2  1  0.74622732  0.41285726  0.76046659  1.0
  Nb  Nb3  1  0.25377268  0.58714274  0.23953341  1.0
  Nb  Nb4  1  0.58714274  0.25377268  0.23953341  1.0
  Nb  Nb5  1  0.91880910  0.91880910  0.24408187  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  S  S7  1  0.29521262  0.29521262  0.11403185  1.0
  S  S8  1  0.62902006  0.96213617  0.11397466  1.0
  S  S9  1  0.96213617  0.62902006  0.11397466  1.0
  S  S10  1  0.03786383  0.37097994  0.88602534  1.0
  S  S11  1  0.37097994  0.03786383  0.88602534  1.0
  S  S12  1  0.70478738  0.70478738  0.88596815  1.0
  S  S13  1  0.21376144  0.21376144  0.36806453  1.0
  S  S14  1  0.54188116  0.87780441  0.36805613  1.0
  S  S15  1  0.87780441  0.54188116  0.36805613  1.0
  S  S16  1  0.12219559  0.45811884  0.63194387  1.0
  S  S17  1  0.45811884  0.12219559  0.63194387  1.0
  S  S18  1  0.78623856  0.78623856  0.63193547  1.0