data_YMg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.97
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Ti
_chemical_formula_sum   'Y1 Mg2 Ti1'
_cell_volume   94.39
_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  0.91  0.49  0.51  1.0
  Mg  Mg0  1  0.89  0.0  0.08  1.0
  Mg  Mg1  1  0.12  0.49  0.56  1.0
  Ti  Ti2  1  0.19  0.0  0.97  1.0

data_YMg2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.97
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Ti
_chemical_formula_sum   'Y1 Mg2 Ti1'
_cell_volume   94.39
_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  0.91  0.49  0.51  1.0
  Mg  Mg1  1  0.12  0.49  0.56  1.0
  Mg  Mg2  1  0.89  0.0  0.08  1.0
  Ti  Ti3  1  0.19  0.0  0.97  1.0

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