data_Y2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbFe
_chemical_formula_sum   'Y2 Nb1 Fe1'
_cell_volume   89.22
_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  0.0  0.0  0.17  1.0
  Y  Y3  1  0.61  0.61  0.69  1.0
  Nb  Nb1  1  0.61  0.61  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.71  1.0

data_Y2NbFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2NbFe
_chemical_formula_sum   'Y4 Nb2 Fe2'
_cell_volume   178.43
_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  0.0  0.0  0.17  1.0
  Y  Y1  2  0.11  0.5  0.69  1.0
  Nb  Nb2  2  0.11  0.5  0.87  1.0
  Fe  Fe3  2  0.0  0.0  0.71  1.0

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