data_Y2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiMo
_chemical_formula_sum   'Y2 Ti1 Mo1'
_cell_volume   89.87
_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  0.54  0.38  0.54  1.0
  Y  Y3  1  0.54  0.62  0.54  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.07  0.0  0.0  1.0

data_Y2TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   114.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiMo
_chemical_formula_sum   'Y2 Ti1 Mo1'
_cell_volume   89.87
_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  0.54  0.54  0.38  1.0
  Y  Y1  1  0.54  0.54  0.62  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.0  1.0

Y Y Ti Mo
Y Y Ti Mo 0 1 o o o 2 3 o o o 