data_[Ti1Te4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2458]
_cell_length_b [7.8228]
_cell_length_c [7.8891]
_cell_angle_alpha [77.7893]
_cell_angle_beta [83.7611]
_cell_angle_gamma [77.8965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(Te2Br3)2]
_chemical_formula_sum '[Ti1 Te4 Br6]'
_cell_volume [426.3730]
_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
  Te  Te1  2  0.2865  0.4666  0.3949  1.0
  Te  Te2  2  0.4547  0.3143  0.7006  1.0
  Br  Br3  2  0.1298  0.1017  0.6888  1.0
  Br  Br4  2  0.2207  0.6987  0.0055  1.0
  Br  Br5  2  0.2458  0.1118  0.1196  1.0
]