data_[Li6Zr2H12]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.9774]
_cell_length_b [10.4327]
_cell_length_c [3.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3ZrH6]
_chemical_formula_sum '[Li6 Zr2 H12]'
_cell_volume [175.1075]
_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  4  0.0726  0.2516  0.5000  1
  Li  Li1  2  0.0000  0.5000  0.0000  1
  Zr  Zr2  2  0.0000  0.0000  0.0000  1
  H  H3  4  0.0567  0.8025  0.0000  1
  H  H4  4  0.1285  0.5926  0.5000  1
  H  H5  4  0.1736  0.9308  0.5000  1
]