data_[Ba12Sc6Ta6Se36]
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
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2876]
_cell_length_b [7.2876]
_cell_length_c [37.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2ScTaSe6]
_chemical_formula_sum '[Ba12 Sc6 Ta6 Se36]'
_cell_volume [1705.6724]
_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  0.1261  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2970  1.0
  Sc  Sc2  6  0.0000  0.0000  0.4152  1.0
  Ta  Ta3  3  -0.0000  -0.0000  0.5000  1.0
  Ta  Ta4  3  0.0000  0.0000  0.0000  1.0
  Se  Se5  18  0.0037  0.5019  0.8740  1.0
  Se  Se6  18  0.0051  0.5026  0.7069  1.0
]