data_YScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   136.69
_cell_angle_beta   136.69
_cell_angle_gamma   62.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScNb2
_chemical_formula_sum   'Y1 Sc1 Nb2'
_cell_volume   86.75
_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  Y3  1  0.0  0.0  0.88  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.11  0.44  1.0
  Nb  Nb1  1  0.11  0.0  0.44  1.0

data_YScNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   121.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YScNb2
_chemical_formula_sum   'Y2 Sc2 Nb4'
_cell_volume   173.49
_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  0.12  0.0  0.12  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Nb  Nb2  4  0.12  0.45  0.67  1.0

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