data_[Tl2Cd2Fe4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1629]
_cell_length_b [7.7898]
_cell_length_c [9.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCd(FeBr4)2]
_chemical_formula_sum '[Tl2 Cd2 Fe4 Br16]'
_cell_volume [843.6987]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.5000  1.0
  Cd  Cd1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1238  0.5000  0.7815  1.0
  Br  Br3  8  0.0087  0.2522  0.2145  1.0
  Br  Br4  4  0.2072  0.5000  0.5678  1.0
  Br  Br5  4  0.2498  0.0000  0.0086  1.0
]