data_Ti2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.81
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeAs
_chemical_formula_sum   'Ti2 Ge1 As1'
_cell_volume   72.61
_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  Ti2  1  0.84  0.91  0.65  1.0
  Ti  Ti3  1  0.0  0.0  0.79  1.0
  Ge  Ge1  1  0.0  0.0  0.43  1.0
  As  As0  1  0.84  0.91  0.04  1.0

data_Ti2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.81
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeAs
_chemical_formula_sum   'Ti2 Ge1 As1'
_cell_volume   72.61
_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  0.79  1.0
  Ti  Ti1  1  0.84  0.91  0.65  1.0
  Ge  Ge2  1  0.0  0.0  0.43  1.0
  As  As3  1  0.84  0.91  0.04  1.0

Ti Ti Ge As
Ti Ti Ge As 0 1 + + o 0 2 + + o 1 3 - - + 