data_Ca2HgRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgRh
_chemical_formula_sum   'Ca2 Hg1 Rh1'
_cell_volume   94.08
_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  0.79  0.81  0.81  1.0
  Ca  Ca1  1  0.79  0.19  0.81  1.0
  Hg  Hg2  1  0.58  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

data_Ca2HgRh
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2HgRh
_chemical_formula_sum   'Ca2 Hg1 Rh1'
_cell_volume   94.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.81  0.19  0.79  1.0
  Hg  Hg1  1  0.0  0.0  0.58  1.0
  Rh  Rh2  1  0.0  0.0  0.0  1.0

Ca Ca Hg Rh
Ca Ca Hg Rh 0 2 o + + 0 3 + + + 1 2 o o + 1 3 + o + 