data_YHfHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.19
_cell_angle_alpha   101.32
_cell_angle_beta   101.32
_cell_angle_gamma   41.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfHg2
_chemical_formula_sum   'Y1 Hf1 Hg2'
_cell_volume   100.62
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.06  0.0  0.03  1.0
  Hg  Hg1  1  0.74  0.0  0.7  1.0
  Hg  Hg2  1  0.37  0.0  0.35  1.0

data_YHfHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.03
_cell_length_c   6.19
_cell_angle_alpha   101.32
_cell_angle_beta   90.0
_cell_angle_gamma   110.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfHg2
_chemical_formula_sum   'Y1 Hf1 Hg2'
_cell_volume   100.62
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.94  0.97  1.0
  Hg  Hg2  1  0.0  0.26  0.3  1.0
  Hg  Hg3  1  0.0  0.63  0.65  1.0

Y Hf Hg Hg