# generated using pymatgen
data_LiNb6IrS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82289320
_cell_length_b   5.82289322
_cell_length_c   12.47891369
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb6IrS12
_chemical_formula_sum   'Li1 Nb6 Ir1 S12'
_cell_volume   366.42495115
_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
  Li  Li0  1  0.66666700  0.33333300  0.75000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.00928783  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.48568359  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.49071217  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.01346750  1.0
  Nb  Nb5  1  0.66666700  0.33333300  0.01431641  1.0
  Nb  Nb6  1  0.00000000  0.00000000  0.48653250  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.25000000  1.0
  S  S8  1  0.00047123  0.66706932  0.13713199  1.0
  S  S9  1  0.66910989  0.66756984  0.61350025  1.0
  S  S10  1  0.00047123  0.33340191  0.36286801  1.0
  S  S11  1  0.33293068  0.33340191  0.13713199  1.0
  S  S12  1  0.33243016  0.00154005  0.61350025  1.0
  S  S13  1  0.33243016  0.33089011  0.88649975  1.0
  S  S14  1  0.66659809  0.66706932  0.36286801  1.0
  S  S15  1  0.99845995  0.66756984  0.88649975  1.0
  S  S16  1  0.66910989  0.00154005  0.88649975  1.0
  S  S17  1  0.33293068  0.99952877  0.36286801  1.0
  S  S18  1  0.66659809  0.99952877  0.13713199  1.0
  S  S19  1  0.99845995  0.33089011  0.61350025  1.0