data_TiFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.12
_cell_angle_alpha   113.67
_cell_angle_beta   113.67
_cell_angle_gamma   41.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Ge
_chemical_formula_sum   'Ti1 Fe2 Ge1'
_cell_volume   52.57
_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  0.83  0.0  0.78  1.0
  Fe  Fe1  1  0.01  0.0  0.94  1.0
  Ge  Ge2  1  0.42  0.0  0.86  1.0

data_TiFe2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.12
_cell_length_c   4.6
_cell_angle_alpha   113.67
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Ge
_chemical_formula_sum   'Ti1 Fe2 Ge1'
_cell_volume   52.57
_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  0.0  0.78  0.83  1.0
  Fe  Fe2  1  0.0  0.94  0.01  1.0
  Ge  Ge3  1  0.0  0.86  0.42  1.0

Ti Fe Fe Ge