data_[Li4Zr2I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.0603]
_cell_length_b [7.3025]
_cell_length_c [12.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2ZrI6]
_chemical_formula_sum '[Li4 Zr2 I12]'
_cell_volume [659.8373]
_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  0.0000  0.5000  0.3372  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  I  I2  8  0.2327  0.1671  0.3391  1.0
  I  I3  4  0.2376  0.6804  0.5000  1.0
]