data_Y2TiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   39.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiGe
_chemical_formula_sum   'Y2 Ti1 Ge1'
_cell_volume   97.41
_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  Y2  1  0.14  0.0  0.25  1.0
  Y  Y3  1  0.0  0.0  0.21  1.0
  Ti  Ti1  1  0.0  0.0  0.96  1.0
  Ge  Ge0  1  0.14  0.0  0.49  1.0

data_Y2TiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.29
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiGe
_chemical_formula_sum   'Y2 Ti1 Ge1'
_cell_volume   97.41
_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  0.75  0.14  0.75  1.0
  Y  Y1  1  0.79  0.0  0.79  1.0
  Ti  Ti2  1  0.04  0.0  0.04  1.0
  Ge  Ge3  1  0.51  0.14  0.51  1.0

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