data_TiGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Sb
_chemical_formula_sum   'Ti1 Ge2 Sb1'
_cell_volume   78.15
_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
  Ge  Ge0  1  0.55  0.05  0.54  1.0
  Ge  Ge1  1  0.55  0.95  0.54  1.0
  Sb  Sb2  1  0.09  0.0  0.0  1.0

data_TiGe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   105.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Sb
_chemical_formula_sum   'Ti1 Ge2 Sb1'
_cell_volume   78.15
_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
  Ge  Ge1  1  0.54  0.55  0.05  1.0
  Ge  Ge2  1  0.54  0.55  0.95  1.0
  Sb  Sb3  1  -0.0  0.09  0.0  1.0

Ti Ge Ge Sb