data_Ta2TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiGe
_chemical_formula_sum   'Ta2 Ti1 Ge1'
_cell_volume   66.46
_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
  Ta  Ta1  1  0.48  0.46  0.83  1.0
  Ta  Ta2  1  0.48  0.54  0.83  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.96  0.0  0.0  1.0

data_Ta2TiGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.65
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2TiGe
_chemical_formula_sum   'Ta2 Ti1 Ge1'
_cell_volume   66.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ta  Ta0  2  0.83  0.46  0.48  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.96  1.0

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