data_[Ba2Ca1Tl4Cd3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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-4m2]
_cell_length_a [4.9304]
_cell_length_b [4.9304]
_cell_length_c [13.7394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2CaTl4Cd3]
_chemical_formula_sum '[Ba2 Ca1 Tl4 Cd3]'
_cell_volume [333.9856]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.7675  1.0
  Ca  Ca1  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.3501  1.0
  Tl  Tl3  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  1  0.5000  0.5000  0.0000  1.0
  Cd  Cd5  2  0.0000  0.5000  0.1346  1.0
  Cd  Cd6  1  0.0000  0.0000  0.5000  1.0
]