data_Ca2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   135.82
_cell_angle_beta   135.82
_cell_angle_gamma   64.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgPd
_chemical_formula_sum   'Ca2 Hg1 Pd1'
_cell_volume   97.78
_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
  Ca  Ca0  1  0.0  0.21  0.49  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.21  0.0  0.49  1.0
  Pd  Pd3  1  0.0  0.0  0.99  1.0

data_Ca2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.89
_cell_angle_alpha   112.09
_cell_angle_beta   112.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgPd
_chemical_formula_sum   'Ca2 Hg1 Pd1'
_cell_volume   97.78
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.28  0.49  0.28  1.0
  Hg  Hg2  1  0.49  0.28  0.28  1.0
  Pd  Pd3  1  0.99  0.99  0.99  1.0

Ca Ca Hg Pd