data_Sc3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Hg
_chemical_formula_sum   'Sc12 Hg4'
_cell_volume   358.83
_cell_formula_units_Z   4
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
  Sc  Sc4  1  0.42  0.73  0.0  1.0
  Sc  Sc5  1  0.42  0.73  0.2  1.0
  Sc  Sc6  1  0.0  0.79  0.79  1.0
  Sc  Sc7  1  0.39  0.57  0.79  1.0
  Sc  Sc8  1  0.55  0.9  0.6  1.0
  Sc  Sc9  1  0.16  0.0  0.0  1.0
  Sc  Sc10  1  0.16  0.0  0.2  1.0
  Sc  Sc11  1  0.58  0.73  0.0  1.0
  Sc  Sc12  1  0.58  0.73  0.2  1.0
  Sc  Sc13  1  0.61  0.57  0.79  1.0
  Sc  Sc14  1  0.76  0.9  0.6  1.0
  Sc  Sc15  1  0.16  0.68  0.6  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.2  1.0
  Hg  Hg2  1  0.0  0.65  0.6  1.0
  Hg  Hg3  1  0.16  0.82  0.79  1.0

data_Sc3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Hg
_chemical_formula_sum   'Sc12 Hg4'
_cell_volume   358.83
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.0  0.79  0.79  1.0
  Sc  Sc1  1  0.16  0.0  0.0  1.0
  Sc  Sc2  1  0.16  0.0  0.2  1.0
  Sc  Sc3  1  0.16  0.68  0.6  1.0
  Sc  Sc4  1  0.39  0.57  0.79  1.0
  Sc  Sc5  1  0.42  0.73  0.0  1.0
  Sc  Sc6  1  0.42  0.73  0.2  1.0
  Sc  Sc7  1  0.55  0.9  0.6  1.0
  Sc  Sc8  1  0.58  0.73  0.0  1.0
  Sc  Sc9  1  0.58  0.73  0.2  1.0
  Sc  Sc10  1  0.61  0.57  0.79  1.0
  Sc  Sc11  1  0.76  0.9  0.6  1.0
  Hg  Hg12  1  0.0  0.0  0.0  1.0
  Hg  Hg13  1  0.0  0.0  0.2  1.0
  Hg  Hg14  1  0.0  0.65  0.6  1.0
  Hg  Hg15  1  0.16  0.82  0.79  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Hg Hg Hg Hg
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Hg Hg Hg Hg 0 7 o o o 1 8 o o o 2 15 o o o 3 9 o o o 4 10 o o o 5 12 o o o 6 13 o o o 11 14 o o o 