data_TiTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   4.75
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Br
_chemical_formula_sum   'Ti1 Te2 Br1'
_cell_volume   100.22
_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  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.88  0.0  0.8  1.0
  Te  Te2  1  0.0  0.37  0.8  1.0
  Br  Br0  1  0.88  0.37  0.0  1.0

data_TiTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.75
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Br
_chemical_formula_sum   'Ti1 Te2 Br1'
_cell_volume   100.22
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.37  0.8  1.0
  Te  Te2  1  0.88  0.0  0.8  1.0
  Br  Br3  1  0.88  0.37  0.0  1.0

Ti Te Te Br
Ti Te Te Br 0 1 - o - 2 3 - o + 