data_HfSc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.82
_cell_angle_beta   133.82
_cell_angle_gamma   67.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Hg
_chemical_formula_sum   'Hf1 Sc2 Hg1'
_cell_volume   88.18
_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  0.0  0.63  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.18  0.0  0.31  1.0
  Hg  Hg1  1  0.0  0.18  0.31  1.0

data_HfSc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.56
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Hg
_chemical_formula_sum   'Hf1 Sc2 Hg1'
_cell_volume   88.18
_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  0.37  0.0  0.37  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.69  0.0  0.87  1.0
  Hg  Hg3  1  0.87  0.18  0.87  1.0

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