data_[Ti4Tl2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6885]
_cell_length_b [9.6280]
_cell_length_c [7.4182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2TlBr8]
_chemical_formula_sum '[Ti4 Tl2 Br16]'
_cell_volume [1027.4608]
_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
[
  Ti  Ti0  4  0.1993  0.0000  0.6662  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1204  0.1971  0.7557  1.0
  Br  Br3  4  0.1439  0.5000  0.1792  1.0
  Br  Br4  4  0.1906  0.0000  0.3418  1.0
]