data_Hf2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReHg
_chemical_formula_sum   'Hf2 Re1 Hg1'
_cell_volume   76.85
_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
  Hf  Hf0  1  0.66  0.69  0.71  1.0
  Hf  Hf1  1  0.66  0.31  0.71  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.32  0.0  0.0  1.0

data_Hf2ReHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf2ReHg
_chemical_formula_sum   'Hf2 Re1 Hg1'
_cell_volume   76.87
_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
  Hf  Hf0  2  0.71  0.31  0.66  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  -0.0  0.0  0.32  1.0

Hf Hf Re Hg