data_La2TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   134.18
_cell_angle_beta   134.18
_cell_angle_gamma   66.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiGe
_chemical_formula_sum   'La2 Ti1 Ge1'
_cell_volume   100.62
_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
  La  La1  1  0.0  0.0  0.87  1.0
  La  La2  1  0.0  0.27  0.44  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.27  0.0  0.44  1.0

data_La2TiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.84
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiGe
_chemical_formula_sum   'La2 Ti1 Ge1'
_cell_volume   100.62
_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
  La  La0  1  0.16  0.44  0.16  1.0
  La  La1  1  0.87  0.87  0.87  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.44  0.16  0.16  1.0

La La Ti Ge
La La Ti Ge 0 2 o o + 1 2 o o o 1 3 o o o 2 3 o o o 