data_Sc5Hg24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   9.58
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Hg24
_chemical_formula_sum   'Sc5 Hg24'
_cell_volume   676.13
_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
  Sc  Sc24  1  0.38  0.62  0.38  1.0
  Sc  Sc25  1  0.62  0.38  0.38  1.0
  Sc  Sc26  1  0.38  0.38  0.62  1.0
  Sc  Sc27  1  0.15  0.15  0.15  1.0
  Sc  Sc28  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.99  0.01  0.09  1.0
  Hg  Hg1  1  0.01  0.99  0.09  1.0
  Hg  Hg2  1  0.99  0.99  0.97  1.0
  Hg  Hg3  1  0.54  0.54  0.44  1.0
  Hg  Hg4  1  0.99  0.97  0.99  1.0
  Hg  Hg5  1  0.54  0.44  0.54  1.0
  Hg  Hg6  1  0.01  0.09  0.99  1.0
  Hg  Hg7  1  0.99  0.09  0.01  1.0
  Hg  Hg8  1  0.09  0.01  0.99  1.0
  Hg  Hg9  1  0.09  0.99  0.01  1.0
  Hg  Hg10  1  0.44  0.54  0.54  1.0
  Hg  Hg11  1  0.97  0.99  0.99  1.0
  Hg  Hg12  1  0.44  0.56  0.03  1.0
  Hg  Hg13  1  0.56  0.44  0.03  1.0
  Hg  Hg14  1  0.97  0.97  0.5  1.0
  Hg  Hg15  1  0.56  0.56  0.03  1.0
  Hg  Hg16  1  0.97  0.5  0.97  1.0
  Hg  Hg17  1  0.56  0.03  0.56  1.0
  Hg  Hg18  1  0.56  0.03  0.44  1.0
  Hg  Hg19  1  0.44  0.03  0.56  1.0
  Hg  Hg20  1  0.03  0.56  0.44  1.0
  Hg  Hg21  1  0.03  0.44  0.56  1.0
  Hg  Hg22  1  0.03  0.56  0.56  1.0
  Hg  Hg23  1  0.5  0.97  0.97  1.0

data_Sc5Hg24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.64
_cell_length_b   15.64
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc5Hg24
_chemical_formula_sum   'Sc15 Hg72'
_cell_volume   2028.39
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.16  0.08  0.46  1.0
  Sc  Sc1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.15  1.0
  Hg  Hg3  18  0.02  0.45  0.01  1.0
  Hg  Hg4  18  0.06  0.02  0.03  1.0
  Hg  Hg5  9  0.01  0.02  0.98  1.0
  Hg  Hg6  9  0.02  0.51  0.48  1.0
  Hg  Hg7  9  0.03  0.07  0.51  1.0
  Hg  Hg8  9  0.18  0.35  0.39  1.0

Sc Sc Sc Sc Sc Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Sc Sc Sc Sc Sc Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg 0 15 o o o 0 8 o o o 0 19 o o o 0 21 - o - 0 28 o o o 1 10 o o o 1 8 o o o 1 19 o o o 1 21 o o o 1 28 o - - 2 15 o o o 2 10 o o o 2 19 - - o 2 21 o o o 2 28 o o o 3 4 o o o 3 11 o o - 3 12 - o o 3 16 - - - 3 9 - - - 3 7 - - - 3 6 o - o 3 5 - o o 3 13 o o - 3 14 o - o 3 19 - - o 3 21 - o - 3 28 o - - 4 7 - - - 4 16 - - - 4 9 - - - 4 19 - - o 4 19 - - - 4 21 - - - 4 21 - o - 4 28 o - - 4 28 - - - 5 6 + - o 5 19 o - o 5 21 o - - 5 28 o - - 6 19 - o o 6 21 - o - 6 28 - o - 7 19 o o o 7 21 o o o 7 21 o + o 7 28 + o o 7 28 o o o 8 15 o o o 8 10 o o o 8 19 o o o 9 19 o o + 9 19 o o o 9 21 o o o 9 28 + o o 9 28 o o o 10 15 o o o 10 21 o o o 11 12 - o + 11 19 - - o 11 21 - o o 11 28 - - o 12 19 o - - 12 21 o o - 12 28 o - - 13 14 o - + 13 19 - - o 13 21 - - o 13 28 o - o 14 19 - o - 14 21 - o - 14 28 o o - 15 28 o o o 16 19 o o + 16 19 o o o 16 21 o o o 16 21 o + o 16 28 o o o 17 20 o o o 17 19 o o o 17 21 - o - 17 28 o o - 18 20 o o o 18 19 o o o 18 21 o o - 18 28 o - - 19 20 o o o 19 26 + + o 19 23 o + o 19 22 o + o 19 27 + o o 19 25 + o o 19 24 + + o 20 21 o o - 20 28 o o - 21 24 o o o 21 23 o o o 21 22 o o o 21 26 + o o 21 27 + o o 21 25 + o + 22 24 o o o 22 23 o o o 22 28 o - o 23 28 o - - 24 28 o - o 25 27 o o o 25 28 o o o 26 27 o o o 26 28 o o o 27 28 o o o 