data_[Ba18Sr3Ca36]
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 [18.2472]
_cell_length_b [18.2472]
_cell_length_c [10.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba6SrCa12]
_chemical_formula_sum '[Ba18 Sr3 Ca36]'
_cell_volume [2901.9852]
_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  18  0.0941  0.5470  0.5974  1
  Sr  Sr1  3  0.0000  0.0000  0.0000  1
  Ca  Ca2  18  0.0000  0.2845  0.5000  1
  Ca  Ca3  18  0.0739  0.1478  0.3271  1
]