data_HfHg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHg2Cl
_chemical_formula_sum   'Hf1 Hg2 Cl1'
_cell_volume   102.21
_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  Hf1  1  0.58  0.0  0.84  1.0
  Hg  Hg2  1  0.0  0.0  0.29  1.0
  Hg  Hg3  1  0.58  0.0  0.42  1.0
  Cl  Cl0  1  0.0  0.0  0.83  1.0

data_HfHg2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.36
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHg2Cl
_chemical_formula_sum   'Hf1 Hg2 Cl1'
_cell_volume   102.21
_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  0.58  0.84  1.0
  Hg  Hg1  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.0  0.58  0.42  1.0
  Cl  Cl3  1  0.0  0.0  0.83  1.0

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