data_[Nb4Ir2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4449]
_cell_length_b [3.2210]
_cell_length_c [10.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2IrS6]
_chemical_formula_sum '[Nb4 Ir2 S12]'
_cell_volume [390.9990]
_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  4  0.1769  0.5000  0.2908  1.0
  Ir  Ir1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.0156  0.0000  0.2310  1.0
  S  S3  4  0.1713  0.5000  0.5362  1.0
  S  S4  4  0.2023  0.0000  0.1292  1.0
]