data_[Ba20Ca8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1145]
_cell_length_b [7.5041]
_cell_length_c [11.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Ca2]
_chemical_formula_sum '[Ba20 Ca8]'
_cell_volume [1588.4521]
_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  8  0.1360  0.1635  0.9636  1.0
  Ba  Ba1  8  0.2140  0.3441  0.3235  1.0
  Ba  Ba2  4  0.0000  0.1716  0.2500  1.0
  Ca  Ca3  8  0.0683  0.3367  0.6079  1.0
]