data_[Ba4Zr8Ti4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.3971]
_cell_length_b [7.3971]
_cell_length_c [11.7128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [BaZr2Ti]
_chemical_formula_sum '[Ba4 Zr8 Ti4]'
_cell_volume [640.8959]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.0000  1
  Zr  Zr1  8  0.0000  0.2500  0.6250  1
  Ti  Ti2  4  0.0000  0.0000  0.5000  1
]