data_[Th4In2B2Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7967]
_cell_length_b [5.8389]
_cell_length_c [7.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2InBIr6]
_chemical_formula_sum '[Th4 In2 B2 Ir12]'
_cell_volume [377.8545]
_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  0.2493  0.0000  0.3013  1
  In  In1  2  0.0000  0.0000  0.5000  1
  B  B2  2  0.0000  0.5000  0.0000  1
  Ir  Ir3  8  0.0585  0.2309  0.8514  1
  Ir  Ir4  4  0.2192  0.5000  0.2168  1
]