data_[Sb6Ir2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9244]
_cell_length_b [3.7348]
_cell_length_c [14.2641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb3IrS6]
_chemical_formula_sum '[Sb6 Ir2 S12]'
_cell_volume [474.9751]
_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
[
  Sb  Sb0  2  0.0043  0.2500  0.1438  1
  Sb  Sb1  2  0.1753  0.2500  0.4631  1
  Sb  Sb2  2  0.4579  0.7500  0.2813  1
  Ir  Ir3  2  0.3350  0.2500  0.9580  1
  S  S4  2  0.0944  0.7500  0.5881  1
  S  S5  2  0.1784  0.7500  0.0039  1
  S  S6  2  0.1811  0.2500  0.8172  1
  S  S7  2  0.1837  0.7500  0.3160  1
  S  S8  2  0.4664  0.7500  0.6079  1
  S  S9  2  0.4882  0.7500  0.9124  1
]