data_YNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb
_chemical_formula_sum   'Y2 Nb2'
_cell_volume   96.66
_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  0.6  0.97  0.7  1.0
  Y  Y3  1  0.6  0.03  0.23  1.0
  Nb  Nb0  1  0.6  0.31  0.7  1.0
  Nb  Nb1  1  0.6  0.69  0.23  1.0

data_YNb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   4.93
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YNb
_chemical_formula_sum   'Y2 Nb2'
_cell_volume   96.66
_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  0.03  0.73  0.03  1.0
  Nb  Nb1  2  0.31  0.27  0.31  1.0

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