data_Y3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   138.76
_cell_angle_beta   138.76
_cell_angle_gamma   59.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Pd
_chemical_formula_sum   'Y3 Pd1'
_cell_volume   105.23
_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  Y1  1  0.2  0.0  0.71  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.2  0.71  1.0
  Pd  Pd0  1  0.0  0.0  0.42  1.0

data_Y3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   119.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Pd
_chemical_formula_sum   'Y6 Pd2'
_cell_volume   210.46
_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  0.11  0.4  0.51  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.42  0.0  0.42  1.0

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