data_[Ba6Sr8Ca4]
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/m]
_cell_length_a [20.3827]
_cell_length_b [4.6751]
_cell_length_c [10.9238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(Sr2Ca)2]
_chemical_formula_sum '[Ba6 Sr8 Ca4]'
_cell_volume [971.4765]
_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  0.1166  0.0000  0.6836  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Sr  Sr2  4  0.0564  0.5000  0.3421  1.0
  Sr  Sr3  4  0.2179  0.0000  0.3297  1.0
  Ca  Ca4  4  0.1742  0.5000  0.0098  1.0
]