data_Sc24Zn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc24Zn5
_chemical_formula_sum   'Sc24 Zn5'
_cell_volume   674.37
_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  Sc0  1  0.99  0.01  0.06  1.0
  Sc  Sc1  1  0.01  0.99  0.06  1.0
  Sc  Sc2  1  0.99  0.99  0.98  1.0
  Sc  Sc3  1  0.53  0.53  0.46  1.0
  Sc  Sc4  1  0.99  0.98  0.99  1.0
  Sc  Sc5  1  0.53  0.46  0.53  1.0
  Sc  Sc6  1  0.01  0.06  0.99  1.0
  Sc  Sc7  1  0.99  0.06  0.01  1.0
  Sc  Sc8  1  0.06  0.01  0.99  1.0
  Sc  Sc9  1  0.06  0.99  0.01  1.0
  Sc  Sc10  1  0.46  0.53  0.53  1.0
  Sc  Sc11  1  0.98  0.99  0.99  1.0
  Sc  Sc12  1  0.51  0.49  0.29  1.0
  Sc  Sc13  1  0.49  0.51  0.29  1.0
  Sc  Sc14  1  0.03  0.03  0.23  1.0
  Sc  Sc15  1  0.49  0.49  0.76  1.0
  Sc  Sc16  1  0.03  0.23  0.03  1.0
  Sc  Sc17  1  0.49  0.76  0.49  1.0
  Sc  Sc18  1  0.49  0.29  0.51  1.0
  Sc  Sc19  1  0.51  0.29  0.49  1.0
  Sc  Sc20  1  0.29  0.49  0.51  1.0
  Sc  Sc21  1  0.29  0.51  0.49  1.0
  Sc  Sc22  1  0.76  0.49  0.49  1.0
  Sc  Sc23  1  0.23  0.03  0.03  1.0
  Zn  Zn24  1  0.82  0.18  0.82  1.0
  Zn  Zn25  1  0.18  0.82  0.82  1.0
  Zn  Zn26  1  0.82  0.82  0.18  1.0
  Zn  Zn27  1  0.7  0.7  0.7  1.0
  Zn  Zn28  1  0.0  0.0  0.0  1.0

data_Sc24Zn5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.63
_cell_length_b   15.63
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc24Zn5
_chemical_formula_sum   'Sc72 Zn15'
_cell_volume   2023.11
_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  18  0.04  0.02  0.02  1.0
  Sc  Sc1  18  0.06  0.14  0.43  1.0
  Sc  Sc2  9  0.0  0.01  0.99  1.0
  Sc  Sc3  9  0.02  0.05  0.51  1.0
  Sc  Sc4  9  0.13  0.07  0.1  1.0
  Sc  Sc5  9  0.18  0.09  0.58  1.0
  Zn  Zn6  9  0.21  0.43  0.61  1.0
  Zn  Zn7  3  0.0  0.0  0.0  1.0
  Zn  Zn8  3  0.0  0.0  0.7  1.0

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