data_CaHfHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   148.62
_cell_angle_beta   131.93
_cell_angle_gamma   58.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfHg2
_chemical_formula_sum   'Ca1 Hf1 Hg2'
_cell_volume   96.49
_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  0.47  1.0
  Hf  Hf1  1  0.0  0.57  0.98  1.0
  Hg  Hg2  1  0.0  0.0  1.0  1.0
  Hg  Hg3  1  0.71  0.0  0.57  1.0

data_CaHfHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.14
_cell_length_c   6.31
_cell_angle_alpha   114.04
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfHg2
_chemical_formula_sum   'Ca1 Hf1 Hg2'
_cell_volume   96.49
_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  0.47  0.47  1.0
  Hf  Hf1  1  0.43  0.41  0.41  1.0
  Hg  Hg2  1  0.0  0.57  0.86  1.0
  Hg  Hg3  1  0.0  1.0  1.0  1.0

Ca Hf Hg Hg