data_[Ba2Li2Zr4]
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 [10.4215]
_cell_length_b [3.2565]
_cell_length_c [6.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaLiZr2]
_chemical_formula_sum '[Ba2 Li2 Zr4]'
_cell_volume [228.6783]
_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  0.4997  0.0000  0.4859  1
  Li  Li1  2  0.2423  0.5000  0.2087  1
  Zr  Zr2  2  0.2629  0.0000  0.8357  1
  Zr  Zr3  2  0.4951  0.5000  0.9697  1
]