data_[Ba16Na2Ca4]
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 [C2/m]
_cell_length_a [22.7332]
_cell_length_b [6.9238]
_cell_length_c [7.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8NaCa2]
_chemical_formula_sum '[Ba16 Na2 Ca4]'
_cell_volume [1249.4746]
_cell_formula_units_Z [2]
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  4  0.0467  0.0000  0.2615  1.0
  Ba  Ba1  4  0.0906  0.5000  0.5668  1.0
  Ba  Ba2  4  0.1443  0.0000  0.8021  1.0
  Ba  Ba3  4  0.1788  0.5000  0.0942  1.0
  Na  Na4  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca5  4  0.2315  0.0000  0.3647  1.0
]