data_[Ca4Tl8Cd12]
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/c]
_cell_length_a [6.6786]
_cell_length_b [11.0259]
_cell_length_c [8.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTl2Cd3]
_chemical_formula_sum '[Ca4 Tl8 Cd12]'
_cell_volume [654.3695]
_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  0.0000  0.1220  0.2500  1.0
  Tl  Tl1  8  0.1854  0.1445  0.6090  1.0
  Cd  Cd2  8  0.1948  0.3803  0.0512  1.0
  Cd  Cd3  4  0.0000  0.4216  0.7500  1.0
]