data_[Tl2Fe4Cu2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9148]
_cell_length_b [7.6824]
_cell_length_c [9.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlFe2CuBr8]
_chemical_formula_sum '[Tl2 Fe4 Cu2 Br16]'
_cell_volume [805.3083]
_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
  Fe  Fe1  4  0.1233  0.5000  0.7811  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0050  0.2497  0.2071  1.0
  Br  Br4  4  0.2013  0.5000  0.5640  1.0
  Br  Br5  4  0.2309  0.0000  0.0181  1.0
]