data_TiBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   6.8
_cell_angle_alpha   112.85
_cell_angle_beta   112.85
_cell_angle_gamma   26.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiBr2
_chemical_formula_sum   'Ti1 Bi1 Br2'
_cell_volume   138.95
_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  0.23  0.0  0.02  1.0
  Bi  Bi0  1  0.78  0.0  0.94  1.0
  Br  Br1  1  0.11  0.0  0.76  1.0
  Br  Br2  1  0.36  0.0  0.86  1.0

data_TiBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   6.8
_cell_length_c   7.04
_cell_angle_alpha   112.85
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiBr2
_chemical_formula_sum   'Ti1 Bi1 Br2'
_cell_volume   138.95
_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  0.02  0.23  1.0
  Bi  Bi1  1  0.0  0.94  0.78  1.0
  Br  Br2  1  0.0  0.76  0.11  1.0
  Br  Br3  1  0.0  0.86  0.36  1.0

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