data_[Ca2Tl4I16]
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 [C2/m]
_cell_length_a [13.6552]
_cell_length_b [11.6915]
_cell_length_c [7.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TlI4)2]
_chemical_formula_sum '[Ca2 Tl4 I16]'
_cell_volume [1166.9108]
_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  0.0000  1
  Tl  Tl1  4  0.2098  0.0000  0.6557  1
  I  I2  8  0.0971  0.1875  0.7736  1
  I  I3  4  0.0910  0.5000  0.1921  1
  I  I4  4  0.2061  0.0000  0.2667  1
]