data_[Ba6Sr2Ca8]
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 [Pmn2_1]
_cell_length_a [13.4817]
_cell_length_b [8.4920]
_cell_length_c [7.0973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba3SrCa4]
_chemical_formula_sum '[Ba6 Sr2 Ca8]'
_cell_volume [812.5465]
_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  0.2459  0.6357  0.1179  1.0
  Ba  Ba1  2  0.0000  0.6320  0.7544  1.0
  Sr  Sr2  2  0.0000  0.1187  0.7701  1.0
  Ca  Ca3  4  0.2440  0.1188  0.1135  1.0
  Ca  Ca4  2  0.0000  0.3664  0.2558  1.0
  Ca  Ca5  2  0.0000  0.8874  0.2721  1.0
]