data_[Ba6Na27Ca3]
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 [R-3m]
_cell_length_a [7.2071]
_cell_length_b [7.2071]
_cell_length_c [33.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Na9Ca]
_chemical_formula_sum '[Ba6 Na27 Ca3]'
_cell_volume [1508.6718]
_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  0.1386  1
  Na  Na1  18  0.0062  0.5031  0.9187  1
  Na  Na2  6  0.0000  0.0000  0.3342  1
  Na  Na3  3  -0.0000  -0.0000  0.5000  1
  Ca  Ca4  3  0.0000  0.0000  0.0000  1
]