data_[Ba4La2Zr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.0769]
_cell_length_b [10.0769]
_cell_length_c [3.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2LaZr2]
_chemical_formula_sum '[Ba4 La2 Zr4]'
_cell_volume [350.0849]
_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  0.1907  0.3093  0.0000  1
  La  La1  2  0.0000  0.0000  0.0000  1
  Zr  Zr2  4  0.1043  0.6043  0.5000  1
]