data_MgTi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ge
_chemical_formula_sum   'Mg1 Ti2 Ge1'
_cell_volume   71.08
_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  0.0  1.0
  Ti  Ti2  1  0.91  0.0  0.42  1.0
  Ti  Ti3  1  0.91  0.0  0.08  1.0
  Ge  Ge0  1  0.0  0.0  0.25  1.0

data_MgTi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ge
_chemical_formula_sum   'Mg1 Ti2 Ge1'
_cell_volume   71.08
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.91  0.0  0.08  1.0
  Ti  Ti2  1  0.91  0.0  0.42  1.0
  Ge  Ge3  1  0.0  0.0  0.25  1.0

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