data_HfTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   144.31
_cell_angle_beta   128.4
_cell_angle_gamma   64.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTcHg2
_chemical_formula_sum   'Hf1 Tc1 Hg2'
_cell_volume   78.23
_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  0.0  0.43  0.13  1.0
  Tc  Tc3  1  0.0  0.0  0.85  1.0
  Hg  Hg1  1  0.0  0.0  0.43  1.0
  Hg  Hg2  1  0.71  0.0  0.46  1.0

data_HfTcHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.85
_cell_length_c   5.57
_cell_angle_alpha   115.8
_cell_angle_beta   107.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTcHg2
_chemical_formula_sum   'Hf1 Tc1 Hg2'
_cell_volume   78.23
_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  0.87  0.29  0.29  1.0
  Tc  Tc1  1  0.15  0.15  0.15  1.0
  Hg  Hg2  1  0.25  0.54  0.25  1.0
  Hg  Hg3  1  0.57  0.57  0.57  1.0

Hf Tc Hg Hg
Hf Tc Hg Hg 0 1 o o - 0 2 o + o 0 3 - o - 1 3 - o o 2 3 - o o 