data_[Ba6Na2Ca1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.3224]
_cell_length_b [4.3224]
_cell_length_c [31.4378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba6Na2Ca]
_chemical_formula_sum '[Ba6 Na2 Ca1]'
_cell_volume [508.6745]
_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  0.2265  1.0
  Ba  Ba1  2  0.0000  0.0000  0.4357  1.0
  Ba  Ba2  2  0.3333  0.6667  0.1083  1.0
  Na  Na3  2  0.3333  0.6667  0.6679  1.0
  Ca  Ca4  1  0.0000  0.0000  0.0000  1.0
]