data_HgBi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   134.07
_cell_angle_beta   134.07
_cell_angle_gamma   66.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Pd
_chemical_formula_sum   'Hg1 Bi2 Pd1'
_cell_volume   100.17
_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
  Hg  Hg2  1  0.0  0.27  0.43  1.0
  Bi  Bi0  1  0.27  0.0  0.43  1.0
  Bi  Bi1  1  0.0  0.0  0.85  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_HgBi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.82
_cell_angle_alpha   112.97
_cell_angle_beta   112.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Pd
_chemical_formula_sum   'Hg1 Bi2 Pd1'
_cell_volume   100.17
_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
  Hg  Hg0  1  0.16  0.43  0.16  1.0
  Bi  Bi1  1  0.43  0.16  0.16  1.0
  Bi  Bi2  1  0.85  0.85  0.85  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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