data_[Ca3Tl4Cd4]
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 [P-1]
_cell_length_a [3.7225]
_cell_length_b [5.1336]
_cell_length_c [16.0843]
_cell_angle_alpha [98.6883]
_cell_angle_beta [96.5256]
_cell_angle_gamma [89.9944]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3(TlCd)4]
_chemical_formula_sum '[Ca3 Tl4 Cd4]'
_cell_volume [301.8223]
_cell_formula_units_Z [1]
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  0.1400  0.6347  0.2833  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  2  0.3168  0.8238  0.6309  1
  Tl  Tl3  2  0.4651  0.4534  0.9025  1
  Cd  Cd4  2  0.2631  0.2703  0.5286  1
  Cd  Cd5  2  0.4087  0.9124  0.8160  1
]