data_[Ba4Tl1Cd1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.3251]
_cell_length_b [4.7997]
_cell_length_c [9.6738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4TlCdI2]
_chemical_formula_sum '[Ba4 Tl1 Cd1 I2]'
_cell_volume [369.9969]
_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  0.2474  0.5000  0.2343  1.0
  Ba  Ba1  2  0.2563  0.0000  0.7642  1.0
  Tl  Tl2  1  0.5000  0.5000  0.0000  1.0
  Cd  Cd3  1  0.0000  0.0000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]