data_[Ba8Ca4Sc4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7913]
_cell_length_b [14.4798]
_cell_length_c [11.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CaScO5]
_chemical_formula_sum '[Ba8 Ca4 Sc4 O20]'
_cell_volume [605.2829]
_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  0.0000  0.1093  0.6844  1.0
  Ba  Ba1  4  0.0000  0.1334  0.2973  1.0
  Ca  Ca2  4  0.0000  0.2150  0.0098  1.0
  Sc  Sc3  4  0.0000  0.4709  0.4697  1.0
  O  O4  4  0.0000  0.0500  0.0377  1.0
  O  O5  4  0.0000  0.2866  0.6440  1.0
  O  O6  4  0.0000  0.3261  0.3926  1.0
  O  O7  4  0.0000  0.3823  0.9970  1.0
  O  O8  4  0.0000  0.4977  0.2915  1.0
]