data_[Ca2Tl2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4406]
_cell_length_b [4.6424]
_cell_length_c [10.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTlI3]
_chemical_formula_sum '[Ca2 Tl2 I6]'
_cell_volume [468.2071]
_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  0.3611  0.2500  0.8406  1.0
  Tl  Tl1  2  0.2041  0.2500  0.4374  1.0
  I  I2  2  0.0418  0.2500  0.6978  1.0
  I  I3  2  0.3093  0.7500  0.0267  1.0
  I  I4  2  0.4302  0.7500  0.6596  1.0
]