data_TiGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   7.77
_cell_length_c   7.77
_cell_angle_alpha   28.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeBr2
_chemical_formula_sum   'Ti1 Ge1 Br2'
_cell_volume   102.84
_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
  Ge  Ge2  1  0.8  0.0  0.39  1.0
  Br  Br0  1  0.8  0.0  0.49  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0

data_TiGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.8
_cell_length_c   7.77
_cell_angle_alpha   104.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeBr2
_chemical_formula_sum   'Ti1 Ge1 Br2'
_cell_volume   102.84
_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
  Ge  Ge1  1  0.2  0.39  0.39  1.0
  Br  Br2  1  0.0  0.96  0.96  1.0
  Br  Br3  1  0.2  0.49  0.49  1.0

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