data_Y3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22
_cell_length_b   11.22
_cell_length_c   11.22
_cell_angle_alpha   157.19
_cell_angle_beta   157.19
_cell_angle_gamma   32.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Pd
_chemical_formula_sum   'Y6 Pd2'
_cell_volume   212.14
_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  0.0  0.22  0.0  1.0
  Y  Y3  1  0.0  0.0  0.67  1.0
  Y  Y4  1  0.0  0.0  0.87  1.0
  Y  Y5  1  0.0  0.22  0.39  1.0
  Y  Y6  1  0.22  0.0  0.39  1.0
  Y  Y7  1  0.22  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.33  1.0
  Pd  Pd1  1  0.0  0.0  0.21  1.0

data_Y3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   11.22
_cell_angle_alpha   90.0
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Pd
_chemical_formula_sum   'Y12 Pd4'
_cell_volume   424.28
_cell_formula_units_Z   4
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  0.28  0.11  0.17  1.0
  Y  Y1  4  0.39  0.39  0.78  1.0
  Y  Y2  2  0.17  0.5  0.67  1.0
  Y  Y3  2  0.37  0.5  0.87  1.0
  Pd  Pd4  2  0.21  0.0  0.21  1.0
  Pd  Pd5  2  0.33  0.0  0.33  1.0

Y Y Y Y Y Y Pd Pd
Y Y Y Y Y Y Pd Pd 0 5 o o o 0 2 o o - 0 1 o o - 1 5 o o + 2 5 o o + 3 7 o o o 4 7 o o o 6 7 o o o 