data_ScHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg3
_chemical_formula_sum   'Sc4 Hg12'
_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  Sc12  1  0.0  0.0  0.0  1.0
  Sc  Sc13  1  0.0  0.0  0.09  1.0
  Sc  Sc14  1  0.0  0.68  0.55  1.0
  Sc  Sc15  1  0.19  0.84  0.64  1.0
  Hg  Hg0  1  0.41  0.76  0.0  1.0
  Hg  Hg1  1  0.41  0.76  0.09  1.0
  Hg  Hg2  1  0.0  0.81  0.64  1.0
  Hg  Hg3  1  0.38  0.62  0.64  1.0
  Hg  Hg4  1  0.57  0.9  0.55  1.0
  Hg  Hg5  1  0.19  0.0  0.0  1.0
  Hg  Hg6  1  0.19  0.0  0.09  1.0
  Hg  Hg7  1  0.59  0.76  0.0  1.0
  Hg  Hg8  1  0.59  0.76  0.09  1.0
  Hg  Hg9  1  0.62  0.62  0.64  1.0
  Hg  Hg10  1  0.81  0.9  0.55  1.0
  Hg  Hg11  1  0.19  0.71  0.55  1.0

data_ScHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg3
_chemical_formula_sum   'Sc4 Hg12'
_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  0.68  0.55  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.09  1.0
  Sc  Sc3  1  0.19  0.84  0.64  1.0
  Hg  Hg4  1  -0.0  0.81  0.64  1.0
  Hg  Hg5  1  0.19  0.0  0.0  1.0
  Hg  Hg6  1  0.19  0.0  0.09  1.0
  Hg  Hg7  1  0.19  0.71  0.55  1.0
  Hg  Hg8  1  0.38  0.62  0.64  1.0
  Hg  Hg9  1  0.41  0.76  0.0  1.0
  Hg  Hg10  1  0.41  0.76  0.09  1.0
  Hg  Hg11  1  0.57  0.9  0.55  1.0
  Hg  Hg12  1  0.59  0.76  0.0  1.0
  Hg  Hg13  1  0.59  0.76  0.09  1.0
  Hg  Hg14  1  0.62  0.62  0.64  1.0
  Hg  Hg15  1  0.81  0.9  0.55  1.0

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