data_[Li4Zr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8962]
_cell_length_b [4.7307]
_cell_length_c [8.7845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiZr2]
_chemical_formula_sum '[Li4 Zr8]'
_cell_volume [245.0282]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.1868  0.2500  0.8942  1
  Zr  Zr1  4  0.0344  0.2500  0.2103  1
  Zr  Zr2  4  0.1612  0.2500  0.5680  1
]