data_[Ba12Sc3Re3W3O36]
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
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8465]
_cell_length_b [5.8465]
_cell_length_c [28.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba4ScReWO12]
_chemical_formula_sum '[Ba12 Sc3 Re3 W3 O36]'
_cell_volume [838.7529]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1347  1.0
  Ba  Ba1  3  0.0000  0.0000  0.2893  1.0
  Ba  Ba2  3  0.0000  0.0000  0.7081  1.0
  Ba  Ba3  3  0.0000  0.0000  0.8690  1.0
  Sc  Sc4  3  0.0000  0.0000  0.9984  1.0
  Re  Re5  3  0.0000  0.0000  0.4195  1.0
  W  W6  3  0.0000  0.0000  0.5794  1.0
  O  O7  9  0.0122  0.5061  0.2911  1.0
  O  O8  9  0.0234  0.5117  0.1202  1.0
  O  O9  9  0.1736  0.3471  0.2121  1.0
  O  O10  9  0.1763  0.3526  0.0438  1.0
]