data_[Ba12Sr4Ca8]
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 [C2/c]
_cell_length_a [10.3062]
_cell_length_b [11.8191]
_cell_length_c [10.7197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3SrCa2]
_chemical_formula_sum '[Ba12 Sr4 Ca8]'
_cell_volume [1287.8120]
_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  0.2485  0.0837  0.4948  1.0
  Ba  Ba1  4  0.0000  0.4229  0.7500  1.0
  Sr  Sr2  4  0.0000  0.0905  0.7500  1.0
  Ca  Ca3  8  0.1261  0.2474  0.1242  1.0
]