data_[Ba6Sr1Ca6]
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 [P6/mmm]
_cell_length_a [7.6621]
_cell_length_b [7.6621]
_cell_length_c [14.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ba6SrCa6]
_chemical_formula_sum '[Ba6 Sr1 Ca6]'
_cell_volume [713.4897]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.3466  1
  Ba  Ba1  2  0.3333  0.6667  0.0000  1
  Ba  Ba2  2  0.3333  0.6667  0.5000  1
  Sr  Sr3  1  0.0000  0.0000  0.0000  1
  Ca  Ca4  6  0.0000  0.5000  0.2390  1
]