data_TiGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   7.63
_cell_angle_alpha   111.31
_cell_angle_beta   111.31
_cell_angle_gamma   38.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Br
_chemical_formula_sum   'Ti1 Ge2 Br1'
_cell_volume   99.22
_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  0.53  0.0  0.11  1.0
  Ge  Ge1  1  0.13  0.0  0.37  1.0
  Ge  Ge2  1  0.0  0.0  0.95  1.0
  Br  Br0  1  0.52  0.0  0.19  1.0

data_TiGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.77
_cell_length_c   7.38
_cell_angle_alpha   74.31
_cell_angle_beta   77.77
_cell_angle_gamma   70.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Br
_chemical_formula_sum   'Ti1 Ge2 Br1'
_cell_volume   99.22
_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  0.42  0.11  1.0
  Ge  Ge1  1  0.0  0.05  0.95  1.0
  Ge  Ge2  1  0.0  0.77  0.37  1.0
  Br  Br3  1  0.0  0.33  0.19  1.0

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