data_[Th8Ir8Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.8178]
_cell_length_b [4.1017]
_cell_length_c [8.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThIrBr]
_chemical_formula_sum '[Th8 Ir8 Br8]'
_cell_volume [765.0308]
_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
[
  Th  Th0  4  0.1637  0.5000  0.5991  1
  Th  Th1  4  0.1664  0.5000  0.1137  1
  Ir  Ir2  4  0.2471  0.0000  0.6245  1
  Ir  Ir3  4  0.2489  0.5000  0.8752  1
  Br  Br4  4  0.0694  0.5000  0.8375  1
  Br  Br5  4  0.0928  0.0000  0.3397  1
]