data_[Ba1Y1Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8769]
_cell_length_b [3.8769]
_cell_length_c [8.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaYZr2]
_chemical_formula_sum '[Ba1 Y1 Zr2]'
_cell_volume [131.5167]
_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  1  0.0000  0.0000  0.4645  1
  Y  Y1  1  0.5000  0.5000  0.8183  1
  Zr  Zr2  1  0.0000  0.0000  0.0397  1
  Zr  Zr3  1  0.5000  0.5000  0.1775  1
]