data_[Ba6Sr1Ca4]
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 [P-6m2]
_cell_length_a [13.2240]
_cell_length_b [13.2240]
_cell_length_c [4.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba6SrCa4]
_chemical_formula_sum '[Ba6 Sr1 Ca4]'
_cell_volume [631.2707]
_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  3  0.1784  0.3567  0.5000  1
  Ba  Ba1  3  0.5276  0.0551  0.0000  1
  Sr  Sr2  1  0.0000  0.0000  0.0000  1
  Ca  Ca3  3  0.3175  0.1588  0.5000  1
  Ca  Ca4  1  0.3333  0.6667  0.0000  1
]