data_[Ba20Rh8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Rh  2.2800  1.3500  0.7450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.3774]
_cell_length_b [8.7155]
_cell_length_c [8.7146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(RhBr)2]
_chemical_formula_sum '[Ba20 Rh8 Br8]'
_cell_volume [1319.8469]
_cell_formula_units_Z [4]
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  16  0.1175  0.1567  0.3449  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Rh  Rh2  8  0.0000  0.1415  0.6408  1.0
  Br  Br3  8  0.2054  0.0000  0.0000  1.0
]