data_[Li2Ta2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4203]
_cell_length_b [13.4440]
_cell_length_c [7.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTaI6]
_chemical_formula_sum '[Li2 Ta2 I12]'
_cell_volume [674.5003]
_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
  Ta  Ta1  2  0.0000  0.5000  0.5000  1
  I  I2  8  0.2428  0.6479  0.7431  1
  I  I3  4  0.2202  0.5000  0.2804  1
]