data_[Ca2Tl4Sn2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1356]
_cell_length_b [8.8182]
_cell_length_c [14.3692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTl2SnI6]
_chemical_formula_sum '[Ca2 Tl4 Sn2 I12]'
_cell_volume [856.6644]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2945  0.5987  0.7542  1.0
  Sn  Sn2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1178  0.5329  0.2486  1.0
  I  I4  4  0.2396  0.1915  0.0628  1.0
  I  I5  4  0.3775  0.6866  0.0594  1.0
]