data_[Ba12Sr8Ca20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.4743]
_cell_length_b [15.7415]
_cell_length_c [12.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba3Sr2Ca5]
_chemical_formula_sum '[Ba12 Sr8 Ca20]'
_cell_volume [2311.0309]
_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  0.2375  0.1229  0.5000  1
  Ba  Ba1  4  0.0000  0.0000  0.2500  1
  Sr  Sr2  8  0.1077  0.1396  0.0000  1
  Ca  Ca3  8  0.0000  0.2606  0.2500  1
  Ca  Ca4  8  0.0690  0.3812  0.5000  1
  Ca  Ca5  4  0.0000  0.5000  0.2500  1
]