data_TiTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   155.86
_cell_angle_beta   134.73
_cell_angle_gamma   51.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Br
_chemical_formula_sum   'Ti1 Te2 Br1'
_cell_volume   120.86
_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  0.49  1.0
  Te  Te1  1  0.0  0.0  0.36  1.0
  Te  Te2  1  0.0  0.88  0.09  1.0
  Br  Br0  1  0.56  0.0  0.5  1.0

data_TiTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.75
_cell_length_c   7.48
_cell_angle_alpha   112.63
_cell_angle_beta   102.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Br
_chemical_formula_sum   'Ti1 Te2 Br1'
_cell_volume   120.86
_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  0.49  0.49  1.0
  Te  Te1  1  0.0  0.36  0.36  1.0
  Te  Te2  1  0.12  0.22  0.22  1.0
  Br  Br3  1  0.0  0.5  0.94  1.0

Ti Te Te Br