data_[Li2Y4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1276]
_cell_length_b [4.1917]
_cell_length_c [11.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(YI3)2]
_chemical_formula_sum '[Li2 Y4 I12]'
_cell_volume [764.2820]
_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  0.0000  0.0000  0.0000  1
  Y  Y1  4  0.1597  0.5000  0.3249  1
  I  I2  4  0.0223  0.0000  0.2881  1
  I  I3  4  0.1321  0.5000  0.0548  1
  I  I4  4  0.1946  0.5000  0.6139  1
]