data_MgTi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   137.06
_cell_angle_beta   135.49
_cell_angle_gamma   63.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ge
_chemical_formula_sum   'Mg1 Ti2 Ge1'
_cell_volume   68.03
_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
  Mg  Mg1  1  0.0  0.0  0.66  1.0
  Ti  Ti2  1  0.92  0.0  0.01  1.0
  Ti  Ti3  1  0.0  0.0  0.25  1.0
  Ge  Ge0  1  0.92  0.0  0.46  1.0

data_MgTi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.97
_cell_length_c   5.25
_cell_angle_alpha   112.25
_cell_angle_beta   111.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ge
_chemical_formula_sum   'Mg1 Ti2 Ge1'
_cell_volume   68.03
_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
  Mg  Mg0  1  0.34  0.34  0.34  1.0
  Ti  Ti1  1  0.75  0.75  0.75  1.0
  Ti  Ti2  1  0.91  0.99  0.91  1.0
  Ge  Ge3  1  0.46  0.54  0.46  1.0

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