data_[Li2Er2Tl4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0202]
_cell_length_b [8.5064]
_cell_length_c [13.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiEr(TlI3)2]
_chemical_formula_sum '[Li2 Er2 Tl4 I12]'
_cell_volume [787.3763]
_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  0.5000  0.0000  0.0000  1.0
  Er  Er1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2855  0.5893  0.7540  1.0
  I  I3  4  0.1465  0.5174  0.2509  1.0
  I  I4  4  0.2376  0.1999  0.0495  1.0
  I  I5  4  0.3566  0.6932  0.0499  1.0
]