data_[Ba12Sc6Re6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9207]
_cell_length_b [5.9207]
_cell_length_c [29.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2ScReO6]
_chemical_formula_sum '[Ba12 Sc6 Re6 O36]'
_cell_volume [883.8855]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1307  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2819  1.0
  Sc  Sc2  6  0.0000  0.0000  0.4060  1.0
  Re  Re3  3  -0.0000  -0.0000  0.5000  1.0
  Re  Re4  3  0.0000  0.0000  0.0000  1.0
  O  O5  18  0.0160  0.5080  0.7048  1.0
  O  O6  18  0.0237  0.5119  0.1252  1.0
]