data_TiFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   20.56
_cell_angle_beta   20.56
_cell_angle_gamma   20.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeGe2
_chemical_formula_sum   'Ti1 Fe1 Ge2'
_cell_volume   58.32
_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  0.0  0.95  1.0
  Ge  Ge1  1  0.0  0.0  0.13  1.0
  Ge  Ge2  1  0.0  0.0  0.78  1.0

data_TiFeGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   2.91
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFeGe2
_chemical_formula_sum   'Ti2 Fe2 Ge4'
_cell_volume   116.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.05  1.0
  Ge  Ge2  2  0.0  0.0  0.22  1.0
  Ge  Ge3  2  0.0  0.0  0.87  1.0

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