data_ScZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn4
_chemical_formula_sum   'Sc4 Zn16'
_cell_volume   337.31
_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  0.52  0.52  0.52  1.0
  Sc  Sc1  1  0.87  0.87  0.13  1.0
  Sc  Sc2  1  0.87  0.13  0.87  1.0
  Sc  Sc3  1  0.13  0.87  0.87  1.0
  Zn  Zn4  1  0.94  0.94  0.94  1.0
  Zn  Zn5  1  0.45  0.45  0.55  1.0
  Zn  Zn6  1  0.45  0.55  0.45  1.0
  Zn  Zn7  1  0.55  0.45  0.45  1.0
  Zn  Zn8  1  0.06  0.0  0.0  1.0
  Zn  Zn9  1  0.71  0.0  0.0  1.0
  Zn  Zn10  1  0.0  0.06  0.0  1.0
  Zn  Zn11  1  0.0  0.71  0.0  1.0
  Zn  Zn12  1  0.0  0.0  0.06  1.0
  Zn  Zn13  1  0.0  0.0  0.71  1.0
  Zn  Zn14  1  0.19  0.39  0.0  1.0
  Zn  Zn15  1  0.19  0.0  0.39  1.0
  Zn  Zn16  1  0.0  0.19  0.39  1.0
  Zn  Zn17  1  0.39  0.19  0.0  1.0
  Zn  Zn18  1  0.39  0.0  0.19  1.0
  Zn  Zn19  1  0.0  0.39  0.19  1.0

data_ScZn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.4
_cell_length_b   12.4
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScZn4
_chemical_formula_sum   'Sc12 Zn48'
_cell_volume   1011.93
_cell_formula_units_Z   12
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  0.18  0.09  0.96  1.0
  Sc  Sc1  3  0.0  0.0  0.52  1.0
  Zn  Zn2  18  -0.0  0.19  0.19  1.0
  Zn  Zn3  9  0.04  0.02  0.02  1.0
  Zn  Zn4  9  0.07  0.03  0.48  1.0
  Zn  Zn5  9  0.1  0.19  0.9  1.0
  Zn  Zn6  3  0.0  0.0  0.94  1.0

Sc Sc Sc Sc Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
Sc Sc Sc Sc Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 5 o o o 0 6 o o o 0 7 o o o 1 12 + + o 1 4 o o - 1 9 o + o 1 11 + o o 1 15 + + o 1 16 + + o 2 10 + o + 2 4 o - o 2 9 o o + 2 13 + o o 2 14 + o + 2 19 + o + 3 8 o + + 3 4 - o o 3 11 o o + 3 13 o + o 3 17 o + + 3 18 o + + 4 12 + + + 4 8 + + + 4 10 + + + 4 9 o + + 4 11 + o + 4 13 + + o 8 12 o o o 8 10 o o o 8 11 o - o 8 13 o o - 8 14 o o o 8 15 o o o 8 17 o o o 8 18 o o o 9 12 + o o 9 10 + o o 9 16 + o o 9 19 + o o 10 12 o o o 10 13 o o - 10 14 o o o 10 16 o o o 10 17 o o o 10 19 o o o 11 12 o + o 11 15 o + o 11 18 o + o 12 15 o o o 12 16 o o o 12 18 o o o 12 19 o o o 13 14 o o + 13 17 o o + 14 19 o o o 14 17 o o o 15 16 o o o 15 18 o o o 16 19 o o o 17 18 o o o 