data_HgPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   116.93
_cell_angle_beta   116.93
_cell_angle_gamma   116.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd3
_chemical_formula_sum   'Hg1 Pd3'
_cell_volume   67.36
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.73  0.69  0.94  1.0
  Pd  Pd2  1  0.27  0.69  0.94  1.0
  Pd  Pd3  1  0.0  0.62  0.94  1.0

data_HgPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   116.93
_cell_angle_beta   100.21
_cell_angle_gamma   100.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd3
_chemical_formula_sum   'Hg1 Pd3'
_cell_volume   67.36
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.94  0.21  0.25  1.0
  Pd  Pd2  1  0.94  0.94  0.32  1.0
  Pd  Pd3  1  0.94  0.67  0.25  1.0

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