data_[Ba12Tl2Rh4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Rh  2.2800  1.3500  0.7450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.5659]
_cell_length_b [4.5746]
_cell_length_c [10.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TlRh2Br3]
_chemical_formula_sum '[Ba12 Tl2 Rh4 Br6]'
_cell_volume [949.9858]
_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
[
  Ba  Ba0  4  0.0203  0.0000  0.2671  1.0
  Ba  Ba1  4  0.1685  0.5000  0.1186  1.0
  Ba  Ba2  4  0.1794  0.5000  0.5625  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Rh  Rh4  4  0.1650  0.0000  0.3334  1.0
  Br  Br5  4  0.1679  0.0000  0.8295  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]