data_Ta2TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   132.14
_cell_angle_beta   132.14
_cell_angle_gamma   70.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiGe
_chemical_formula_sum   'Ta2 Ti1 Ge1'
_cell_volume   70.13
_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  0.0  0.06  0.08  1.0
  Ta  Ta2  1  0.06  0.0  0.08  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.15  1.0

data_Ta2TiGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   125.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2TiGe
_chemical_formula_sum   'Ta4 Ti2 Ge2'
_cell_volume   140.27
_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
  Ta  Ta0  4  0.45  0.47  0.98  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.35  0.5  0.85  1.0

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