data_Y2SbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   122.01
_cell_angle_beta   122.01
_cell_angle_gamma   86.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2SbPd
_chemical_formula_sum   'Y2 Sb1 Pd1'
_cell_volume   96.91
_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  0.53  0.9  1.0
  Y  Y3  1  0.53  0.0  0.9  1.0
  Sb  Sb1  1  0.0  0.0  0.79  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Y2SbPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   133.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2SbPd
_chemical_formula_sum   'Y4 Sb2 Pd2'
_cell_volume   193.82
_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  4  0.37  0.26  0.63  1.0
  Sb  Sb1  2  0.21  0.0  0.21  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Y Y Sb Pd
Y Y Sb Pd 0 3 o + + 0 2 o o o 1 2 o o o 1 3 + o + 2 3 o o + 