data_[Na2Tl2Fe4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  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 [11.6044]
_cell_length_b [7.9437]
_cell_length_c [9.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaTl(FeBr4)2]
_chemical_formula_sum '[Na2 Tl2 Fe4 Br16]'
_cell_volume [910.2649]
_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
[
  Na  Na0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe2  4  0.1187  0.5000  0.7691  1.0
  Br  Br3  8  0.0039  0.2580  0.2292  1.0
  Br  Br4  4  0.2143  0.5000  0.5656  1.0
  Br  Br5  4  0.2391  0.5000  0.9662  1.0
]