data_Y2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Nb
_chemical_formula_sum   'Y2 Nb1'
_cell_volume   75.12
_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  Y1  1  0.58  0.49  0.64  1.0
  Y  Y2  1  0.0  0.97  0.64  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0

data_Y2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Nb
_chemical_formula_sum   'Y2 Nb1'
_cell_volume   75.12
_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  0.64  0.0  0.97  1.0
  Y  Y1  1  0.64  0.58  0.49  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0

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