data_[Ba12Sr2Ca6]
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 [P2_1/c]
_cell_length_a [11.7108]
_cell_length_b [8.3741]
_cell_length_c [16.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6SrCa3]
_chemical_formula_sum '[Ba12 Sr2 Ca6]'
_cell_volume [1159.6165]
_cell_formula_units_Z [2]
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  0.1117  0.0847  0.4408  1
  Ba  Ba1  4  0.2714  0.5982  0.4380  1
  Ba  Ba2  4  0.4183  0.7165  0.2554  1
  Sr  Sr3  2  0.0000  0.0000  0.0000  1
  Ca  Ca4  4  0.2397  0.2446  0.7561  1
  Ca  Ca5  2  0.5000  0.0000  0.5000  1
]