data_[Ba16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [13.0983]
_cell_length_b [13.0983]
_cell_length_c [13.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ba]
_chemical_formula_sum '[Ba16]'
_cell_volume [2247.2000]
_cell_formula_units_Z [16]
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  8  0.1099  0.8901  0.1099  1
  Ba  Ba1  8  0.2001  0.2001  0.2001  1
]