data_[Ti1S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4104]
_cell_length_b [7.5842]
_cell_length_c [8.1514]
_cell_angle_alpha [90.5454]
_cell_angle_beta [116.5708]
_cell_angle_gamma [119.0398]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(S2Br3)2]
_chemical_formula_sum '[Ti1 S4 Br6]'
_cell_volume [342.8529]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.1110  0.6647  0.6712  1.0
  S  S2  2  0.2269  0.6029  0.5048  1.0
  Br  Br3  2  0.1503  0.1221  0.7818  1.0
  Br  Br4  2  0.2259  0.3852  0.1847  1.0
  Br  Br5  2  0.3676  0.9806  0.2106  1.0
]