data_Y2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Nb
_chemical_formula_sum   'Y4 Nb2'
_cell_volume   158.2
_cell_formula_units_Z   2
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  0.64  0.64  0.02  1.0
  Y  Y3  1  0.64  0.12  0.02  1.0
  Y  Y4  1  0.64  0.88  0.34  1.0
  Y  Y5  1  0.64  0.36  0.34  1.0
  Nb  Nb0  1  0.64  0.01  0.02  1.0
  Nb  Nb1  1  0.64  0.99  0.34  1.0

data_Y2Nb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.27
_cell_length_b   5.36
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Y2Nb
_chemical_formula_sum   'Y4 Nb2'
_cell_volume   158.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.66  0.12  1.0
  Y  Y1  2  0.36  0.34  0.36  1.0
  Nb  Nb2  2  0.01  0.66  0.01  1.0

Y Y Y Y Nb Nb
Y Y Y Y Nb Nb 0 0 + + o 0 4 o + o 0 5 o o o 0 2 o o o 0 3 o o o 1 4 o o o 1 3 o o o 2 5 o o o 3 3 + + o 3 4 o o o 3 5 o - o 