data_[Tl4In4Pb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7483]
_cell_length_b [14.4964]
_cell_length_c [8.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2In2PbI6]
_chemical_formula_sum '[Tl4 In4 Pb2 I12]'
_cell_volume [1028.5945]
_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  0.0000  0.1733  0.0000  1.0
  In  In1  4  0.0000  0.3358  0.5000  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  I  I3  8  0.2327  0.1592  0.7324  1.0
  I  I4  4  0.2214  0.0000  0.2560  1.0
]