data_Y2NbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   9.58
_cell_angle_alpha   19.95
_cell_angle_beta   19.95
_cell_angle_gamma   19.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbRu
_chemical_formula_sum   'Y2 Nb1 Ru1'
_cell_volume   89.43
_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  0.78  1.0
  Y  Y3  1  0.0  0.0  0.36  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.07  1.0

data_Y2NbRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   3.32
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2NbRu
_chemical_formula_sum   'Y4 Nb2 Ru2'
_cell_volume   178.86
_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  0.64  1.0
  Y  Y1  2  -0.0  0.0  0.22  1.0
  Nb  Nb2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  -0.0  0.0  0.93  1.0

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