data_[Tl4Sn2Pb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1449]
_cell_length_b [8.9350]
_cell_length_c [14.5314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2SnPbI6]
_chemical_formula_sum '[Tl4 Sn2 Pb2 I12]'
_cell_volume [878.3939]
_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
[
  Tl  Tl0  4  0.2960  0.6004  0.7522  1.0
  Sn  Sn1  2  0.5000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1159  0.5386  0.2528  1.0
  I  I4  4  0.2411  0.1848  0.0635  1.0
  I  I5  4  0.3904  0.6895  0.0630  1.0
]