data_[Li2Zr6]
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 [Pmma]
_cell_length_a [6.3335]
_cell_length_b [2.9725]
_cell_length_c [21.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LiZr3]
_chemical_formula_sum '[Li2 Zr6]'
_cell_volume [401.8534]
_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
[
  Li  Li0  2  0.2500  0.5000  0.4195  1
  Zr  Zr1  4  0.0186  0.0000  0.6486  1
  Zr  Zr2  2  0.0000  0.0000  0.5000  1
]