data_[Ba12Rh4Se2I6]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1384]
_cell_length_b [14.1004]
_cell_length_c [8.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Rh2SeI3]
_chemical_formula_sum '[Ba12 Rh4 Se2 I6]'
_cell_volume [973.5310]
_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  8  0.2409  0.8259  0.1993  1.0
  Ba  Ba1  4  0.2182  0.5000  0.1982  1.0
  Rh  Rh2  4  0.0000  0.3332  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1628  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]