data_[Ba6Sr18Ca9]
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 [R-3m]
_cell_length_a [4.2103]
_cell_length_b [4.2103]
_cell_length_c [113.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2(Sr2Ca)3]
_chemical_formula_sum '[Ba6 Sr18 Ca9]'
_cell_volume [1735.5408]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.4525  1.0
  Sr  Sr1  6  0.0000  0.0000  0.0871  1.0
  Sr  Sr2  6  0.0000  0.0000  0.1821  1.0
  Sr  Sr3  6  0.0000  0.0000  0.3624  1.0
  Ca  Ca4  6  0.0000  0.0000  0.2752  1.0
  Ca  Ca5  3  0.0000  0.0000  0.0000  1.0
]