data_Ba2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   147.25
_cell_angle_beta   139.08
_cell_angle_gamma   53.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HgPd
_chemical_formula_sum   'Ba2 Hg1 Pd1'
_cell_volume   137.11
_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
  Ba  Ba0  1  0.0  0.55  0.99  1.0
  Ba  Ba1  1  0.0  0.0  0.21  1.0
  Hg  Hg2  1  0.0  0.55  0.84  1.0
  Pd  Pd3  1  0.0  0.0  0.52  1.0

data_Ba2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   5.1
_cell_length_c   7.3
_cell_angle_alpha   110.46
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HgPd
_chemical_formula_sum   'Ba2 Hg1 Pd1'
_cell_volume   137.11
_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
  Ba  Ba0  1  0.01  0.56  0.56  1.0
  Ba  Ba1  1  0.79  0.79  0.79  1.0
  Hg  Hg2  1  0.16  0.71  0.71  1.0
  Pd  Pd3  1  0.48  0.48  0.48  1.0

Ba Ba Hg Pd
Ba Ba Hg Pd 0 2 o o o 0 1 o + + 0 3 o o o 0 3 o + + 1 2 o - - 1 3 o o o 2 3 o o o 