data_HfScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   137.14
_cell_angle_beta   137.14
_cell_angle_gamma   62.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScHg2
_chemical_formula_sum   'Hf1 Sc1 Hg2'
_cell_volume   86.84
_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  0.1  0.0  0.46  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.92  1.0
  Hg  Hg2  1  0.0  0.1  0.46  1.0

data_HfScHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.75
_cell_angle_alpha   111.43
_cell_angle_beta   111.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScHg2
_chemical_formula_sum   'Hf1 Sc1 Hg2'
_cell_volume   86.84
_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  0.46  0.36  0.36  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.36  0.46  0.36  1.0
  Hg  Hg3  1  0.92  0.92  0.92  1.0

Hf Sc Hg Hg
Hf Sc Hg Hg 0 3 o o o 1 2 o o - 