data_Y2HfNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfNb
_chemical_formula_sum   'Y2 Hf1 Nb1'
_cell_volume   99.82
_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  0.94  0.94  0.54  1.0
  Y  Y3  1  0.94  0.94  0.07  1.0
  Hf  Hf0  1  0.0  0.0  0.31  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_Y2HfNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfNb
_chemical_formula_sum   'Y4 Hf2 Nb2'
_cell_volume   199.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.44  0.5  0.07  1.0
  Y  Y1  2  0.44  0.5  0.54  1.0
  Hf  Hf2  2  0.0  0.0  0.31  1.0
  Nb  Nb3  2  0.0  0.0  0.0  1.0

Y Y Hf Nb
Y Y Hf Nb 0 2 + + o 1 3 + + o 1 2 + + o 