data_[Ba2Li4Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9040]
_cell_length_b [3.3329]
_cell_length_c [5.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaLi2Zr]
_chemical_formula_sum '[Ba2 Li4 Zr2]'
_cell_volume [214.7574]
_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  0.2693  0.0000  0.8036  1
  Li  Li1  2  0.0324  0.0000  0.9841  1
  Li  Li2  2  0.2222  0.5000  0.2834  1
  Zr  Zr3  2  0.4762  0.0000  0.4289  1
]