data_TiFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   135.7
_cell_angle_beta   135.7
_cell_angle_gamma   64.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeGe2
_chemical_formula_sum   'Ti1 Fe1 Ge2'
_cell_volume   56.94
_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
  Fe  Fe0  1  0.0  0.85  0.08  1.0
  Ge  Ge1  1  0.0  0.0  0.15  1.0
  Ge  Ge2  1  0.85  0.0  0.08  1.0

data_TiFeGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.91
_cell_angle_alpha   112.15
_cell_angle_beta   112.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeGe2
_chemical_formula_sum   'Ti1 Fe1 Ge2'
_cell_volume   56.94
_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
  Fe  Fe1  1  0.23  0.08  0.23  1.0
  Ge  Ge2  1  0.08  0.23  0.23  1.0
  Ge  Ge3  1  0.15  0.15  0.15  1.0

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