data_[Ca8Tl4Cd8]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6990]
_cell_length_b [4.8385]
_cell_length_c [11.2632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2TlCd2]
_chemical_formula_sum '[Ca8 Tl4 Cd8]'
_cell_volume [585.3623]
_cell_formula_units_Z [4]
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  4  0.0179  0.0000  0.3375  1.0
  Ca  Ca1  4  0.1833  0.0000  0.1012  1.0
  Tl  Tl2  4  0.2203  0.5000  0.3328  1.0
  Cd  Cd3  4  0.0333  0.5000  0.8881  1.0
  Cd  Cd4  4  0.1331  0.5000  0.5673  1.0
]