data_[Ba20Sr8Ca8]
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 [Ima2]
_cell_length_a [17.7225]
_cell_length_b [12.5048]
_cell_length_c [9.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba5(SrCa)2]
_chemical_formula_sum '[Ba20 Sr8 Ca8]'
_cell_volume [2110.3152]
_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  0.0470  0.6836  0.7934  1
  Ba  Ba1  8  0.1451  0.2157  0.5928  1
  Ba  Ba2  4  0.2500  0.6829  0.1025  1
  Sr  Sr3  8  0.1267  0.5107  0.4419  1
  Ca  Ca4  4  0.0000  0.0000  0.6153  1
  Ca  Ca5  4  0.2500  0.0259  0.2900  1
]