data_[Li2Tl4Cr2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8323]
_cell_length_b [8.1700]
_cell_length_c [13.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTl2CrI6]
_chemical_formula_sum '[Li2 Tl4 Cr2 I12]'
_cell_volume [719.4055]
_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  0.5000  1.0
  Tl  Tl1  4  0.2244  0.5825  0.7499  1.0
  Cr  Cr2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1684  0.6864  0.4582  1.0
  I  I4  4  0.2782  0.2134  0.4618  1.0
  I  I5  4  0.3468  0.5056  0.2608  1.0
]