data_[Ba4Zr3]
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
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.4547]
_cell_length_b [6.4547]
_cell_length_c [7.6227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ba4Zr3]
_chemical_formula_sum '[Ba4 Zr3]'
_cell_volume [275.0397]
_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  0.0000  0.0000  0.2387  1
  Ba  Ba1  2  0.3333  0.6667  0.5000  1
  Zr  Zr2  3  0.0000  0.5000  0.0000  1
]