data_[Ba12Hg4Rh2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Rh  2.2800  1.3500  0.7450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0280]
_cell_length_b [9.0684]
_cell_length_c [14.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Hg2RhBr]
_chemical_formula_sum '[Ba12 Hg4 Rh2 Br2]'
_cell_volume [881.7900]
_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  0.0907  0.2015  0.9327  1.0
  Ba  Ba1  4  0.2523  0.6664  0.9345  1.0
  Ba  Ba2  4  0.3735  0.0388  0.7366  1.0
  Hg  Hg3  4  0.1929  0.1085  0.2428  1.0
  Rh  Rh4  2  0.0000  0.0000  0.5000  1.0
  Br  Br5  2  0.5000  0.0000  0.0000  1.0
]