data_[Ca16Tl2Cd4]
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 [9.5358]
_cell_length_b [14.6377]
_cell_length_c [5.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8TlCd2]
_chemical_formula_sum '[Ca16 Tl2 Cd4]'
_cell_volume [785.2630]
_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  8  0.1972  0.1245  0.0912  1.0
  Ca  Ca1  4  0.0000  0.2282  0.5000  1.0
  Ca  Ca2  4  0.1280  0.5000  0.3131  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Cd  Cd4  4  0.0000  0.3151  0.0000  1.0
]