data_YTiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.91
_cell_angle_alpha   110.32
_cell_angle_beta   110.32
_cell_angle_gamma   59.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiGe2
_chemical_formula_sum   'Y1 Ti1 Ge2'
_cell_volume   82.56
_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
  Y  Y3  1  0.49  0.0  0.71  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.92  0.0  0.07  1.0
  Ge  Ge1  1  0.06  0.0  0.35  1.0

data_YTiGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.22
_cell_length_c   5.91
_cell_angle_alpha   110.32
_cell_angle_beta   90.0
_cell_angle_gamma   119.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiGe2
_chemical_formula_sum   'Y1 Ti1 Ge2'
_cell_volume   82.56
_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
  Y  Y0  1  0.0  0.51  0.29  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.08  0.93  1.0
  Ge  Ge3  1  0.0  0.94  0.65  1.0

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