data_[Ba12Te2Rh4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  Rh  2.2800  1.3500  0.7450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.8334]
_cell_length_b [4.7318]
_cell_length_c [10.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TeRh2I3]
_chemical_formula_sum '[Ba12 Te2 Rh4 I6]'
_cell_volume [1013.9122]
_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  0.0240  0.0000  0.2525  1.0
  Ba  Ba1  4  0.1677  0.5000  0.1307  1.0
  Ba  Ba2  4  0.1800  0.5000  0.5577  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  Rh  Rh4  4  0.1667  0.0000  0.3358  1.0
  I  I5  4  0.1603  0.0000  0.8346  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]