data_[Sn24Ir8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9977]
_cell_length_b [7.1622]
_cell_length_c [12.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn3IrS]
_chemical_formula_sum '[Sn24 Ir8 S8]'
_cell_volume [975.6545]
_cell_formula_units_Z [8]
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
[
  Sn  Sn0  8  0.0467  0.1885  0.0467  1
  Sn  Sn1  8  0.1492  0.4993  0.8448  1
  Sn  Sn2  8  0.1690  0.0008  0.8367  1
  Ir  Ir3  4  0.0000  0.2417  0.2500  1
  Ir  Ir4  4  0.2500  0.2500  0.0000  1
  S  S5  8  0.1447  0.2628  0.6494  1
]