data_[Th12Ir2C6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3661]
_cell_length_b [3.8520]
_cell_length_c [8.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6IrC3S2]
_chemical_formula_sum '[Th12 Ir2 C6 S4]'
_cell_volume [519.6743]
_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
[
  Th  Th0  4  0.0075  0.0000  0.7346  1
  Th  Th1  4  0.1598  0.5000  0.6044  1
  Th  Th2  4  0.1734  0.5000  0.0628  1
  Ir  Ir3  2  0.0000  0.5000  0.0000  1
  C  C4  4  0.1679  0.0000  0.8299  1
  C  C5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1676  0.0000  0.3367  1
]