data_[Ba5Na1Ca4]
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 [P4/mmm]
_cell_length_a [4.7250]
_cell_length_b [4.7250]
_cell_length_c [23.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba5NaCa4]
_chemical_formula_sum '[Ba5 Na1 Ca4]'
_cell_volume [529.6395]
_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  0.5000  0.5000  0.0977  1.0
  Ba  Ba1  2  0.5000  0.5000  0.2998  1.0
  Ba  Ba2  1  0.5000  0.5000  0.5000  1.0
  Na  Na3  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca4  2  0.0000  0.0000  0.2021  1.0
  Ca  Ca5  2  0.0000  0.0000  0.3990  1.0
]