data_[Ti4Fe8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0393]
_cell_length_b [11.6123]
_cell_length_c [6.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(FeBr3)2]
_chemical_formula_sum '[Ti4 Fe8 Br24]'
_cell_volume [1033.8562]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.0000  0.0923  0.2500  1
  Fe  Fe1  8  0.1917  0.4142  0.3179  1
  Br  Br2  8  0.1105  0.0823  0.6184  1
  Br  Br3  8  0.1230  0.2404  0.1338  1
  Br  Br4  8  0.1284  0.4178  0.6267  1
]