data_[Ba12Sc4Sb12]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8370]
_cell_length_b [8.7122]
_cell_length_c [13.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3ScSb3]
_chemical_formula_sum '[Ba12 Sc4 Sb12]'
_cell_volume [1170.5049]
_cell_formula_units_Z [4]
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  0.0969  0.6784  0.6191  1
  Ba  Ba1  4  0.2863  0.2396  0.2778  1
  Ba  Ba2  4  0.4045  0.7379  0.4177  1
  Sc  Sc3  4  0.1761  0.0805  0.5382  1
  Sb  Sb4  4  0.0633  0.5764  0.8617  1
  Sb  Sb5  4  0.2538  0.1117  0.0075  1
  Sb  Sb6  4  0.3936  0.5743  0.1583  1
]