data_[Nb6Ir2S16]
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 [11.5836]
_cell_length_b [6.6972]
_cell_length_c [8.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb3IrS8]
_chemical_formula_sum '[Nb6 Ir2 S16]'
_cell_volume [518.5581]
_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  0.2500  0.2500  0.0000  1.0
  Nb  Nb1  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0000  1.0
  S  S3  8  0.1955  0.2433  0.2309  1.0
  S  S4  4  0.0476  0.0000  0.7689  1.0
  S  S5  4  0.0519  0.5000  0.7684  1.0
]