data_Y2NbCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   5.26
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   93.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbCd
_chemical_formula_sum   'Y2 Nb1 Cd1'
_cell_volume   99.79
_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  0.68  0.63  0.48  1.0
  Y  Y3  1  0.55  0.0  0.84  1.0
  Nb  Nb1  1  0.96  0.0  0.59  1.0
  Cd  Cd0  1  0.02  0.63  0.75  1.0

data_Y2NbCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.26
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   93.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbCd
_chemical_formula_sum   'Y2 Nb1 Cd1'
_cell_volume   99.79
_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  0.55  0.0  0.84  1.0
  Y  Y1  1  0.68  0.63  0.48  1.0
  Nb  Nb2  1  0.96  0.0  0.59  1.0
  Cd  Cd3  1  0.02  0.63  0.75  1.0

Y Y Nb Cd
Y Y Nb Cd 0 3 + o o 0 2 o + o 1 2 - o o 1 2 o o o 2 3 + - o 