data_TiNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Ge
_chemical_formula_sum   'Ti1 Ni2 Ge1'
_cell_volume   51.23
_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
  Ni  Ni1  1  0.38  0.54  0.59  1.0
  Ni  Ni2  1  0.38  0.46  0.59  1.0
  Ge  Ge0  1  0.75  0.0  0.0  1.0

data_TiNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.01
_cell_length_c   4.01
_cell_angle_alpha   93.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Ge
_chemical_formula_sum   'Ti1 Ni2 Ge1'
_cell_volume   51.23
_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
  Ni  Ni1  1  0.59  0.38  0.46  1.0
  Ni  Ni2  1  0.59  0.38  0.54  1.0
  Ge  Ge3  1  0.0  0.75  0.0  1.0

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