data_[Ba12Rh4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.2145]
_cell_length_b [17.8459]
_cell_length_c [8.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3RhI]
_chemical_formula_sum '[Ba12 Rh4 I4]'
_cell_volume [981.7700]
_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  8  0.0000  0.1218  0.5009  1.0
  Ba  Ba1  4  0.0000  0.4917  0.2500  1.0
  Rh  Rh2  4  0.0000  0.0031  0.2500  1.0
  I  I3  4  0.0000  0.2909  0.2500  1.0
]