data_[Ba2Zr2Al4]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2616]
_cell_length_b [4.2564]
_cell_length_c [6.5944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaZrAl2]
_chemical_formula_sum '[Ba2 Zr2 Al4]'
_cell_volume [243.5965]
_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  2  0.0000  0.0000  0.5000  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  Al  Al2  4  0.2225  0.0000  0.1080  1
]