data_Y2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.92
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgPd
_chemical_formula_sum   'Y2 Hg1 Pd1'
_cell_volume   97.13
_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  0.78  0.46  0.86  1.0
  Y  Y3  1  0.68  0.0  0.94  1.0
  Hg  Hg0  1  0.91  0.46  0.36  1.0
  Pd  Pd1  1  0.93  0.0  0.35  1.0

data_Y2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.92
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgPd
_chemical_formula_sum   'Y2 Hg1 Pd1'
_cell_volume   97.13
_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  Y0  1  0.68  0.0  0.94  1.0
  Y  Y1  1  0.78  0.46  0.86  1.0
  Hg  Hg2  1  0.91  0.46  0.36  1.0
  Pd  Pd3  1  0.93  0.0  0.35  1.0

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