data_[Ca2Tl4Cu4I12]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0194]
_cell_length_b [8.5801]
_cell_length_c [9.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl2(CuI3)2]
_chemical_formula_sum '[Ca2 Tl4 Cu4 I12]'
_cell_volume [919.2406]
_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  0.5000  0.5000  1.0
  Tl  Tl1  4  0.1974  0.5000  0.1401  1.0
  Cu  Cu2  4  0.0320  0.0000  0.3073  1.0
  I  I3  8  0.0624  0.2622  0.7814  1.0
  I  I4  4  0.2421  0.0000  0.4928  1.0
]