data_Y16Zn7S32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04
_cell_length_b   11.04
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y16Zn7S32
_chemical_formula_sum   'Y16 Zn7 S32'
_cell_volume   1345.72
_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
  Y  Y7  1  0.39  0.13  0.65  1.0
  Y  Y8  1  0.14  0.9  0.14  1.0
  Y  Y9  1  0.13  0.65  0.39  1.0
  Y  Y10  1  0.39  0.91  0.39  1.0
  Y  Y11  1  0.39  0.65  0.13  1.0
  Y  Y12  1  0.13  0.39  0.65  1.0
  Y  Y13  1  0.14  0.14  0.9  1.0
  Y  Y14  1  0.39  0.39  0.91  1.0
  Y  Y15  1  0.9  0.14  0.14  1.0
  Y  Y16  1  0.65  0.91  0.65  1.0
  Y  Y17  1  0.65  0.65  0.91  1.0
  Y  Y18  1  0.9  0.9  0.9  1.0
  Y  Y19  1  0.91  0.65  0.65  1.0
  Y  Y20  1  0.65  0.39  0.13  1.0
  Y  Y21  1  0.65  0.13  0.39  1.0
  Y  Y22  1  0.91  0.39  0.39  1.0
  Zn  Zn0  1  0.74  0.3  0.3  1.0
  Zn  Zn1  1  0.52  0.52  0.0  1.0
  Zn  Zn2  1  0.74  0.74  0.74  1.0
  Zn  Zn3  1  0.52  0.0  0.52  1.0
  Zn  Zn4  1  0.3  0.3  0.74  1.0
  Zn  Zn5  1  0.0  0.52  0.52  1.0
  Zn  Zn6  1  0.3  0.74  0.3  1.0
  S  S23  1  0.16  0.88  0.88  1.0
  S  S24  1  0.88  0.68  0.36  1.0
  S  S25  1  0.88  0.88  0.16  1.0
  S  S26  1  0.16  0.68  0.68  1.0
  S  S27  1  0.14  0.9  0.41  1.0
  S  S28  1  0.41  0.14  0.9  1.0
  S  S29  1  0.41  0.9  0.14  1.0
  S  S30  1  0.14  0.14  0.63  1.0
  S  S31  1  0.16  0.36  0.36  1.0
  S  S32  1  0.88  0.16  0.88  1.0
  S  S33  1  0.88  0.36  0.68  1.0
  S  S34  1  0.16  0.16  0.16  1.0
  S  S35  1  0.14  0.41  0.9  1.0
  S  S36  1  0.5  0.54  0.5  1.0
  S  S37  1  0.5  0.5  0.54  1.0
  S  S38  1  0.14  0.63  0.14  1.0
  S  S39  1  0.68  0.88  0.36  1.0
  S  S40  1  0.36  0.68  0.88  1.0
  S  S41  1  0.36  0.88  0.68  1.0
  S  S42  1  0.68  0.68  0.16  1.0
  S  S43  1  0.63  0.9  0.9  1.0
  S  S44  1  0.9  0.14  0.41  1.0
  S  S45  1  0.9  0.9  0.63  1.0
  S  S46  1  0.63  0.14  0.14  1.0
  S  S47  1  0.68  0.36  0.88  1.0
  S  S48  1  0.36  0.16  0.36  1.0
  S  S49  1  0.36  0.36  0.16  1.0
  S  S50  1  0.68  0.16  0.68  1.0
  S  S51  1  0.54  0.5  0.5  1.0
  S  S52  1  0.9  0.63  0.9  1.0
  S  S53  1  0.9  0.41  0.14  1.0
  S  S54  1  0.54  0.54  0.54  1.0

data_Y16Zn7S32
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.61
_cell_length_b   15.61
_cell_length_c   19.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y16Zn7S32
_chemical_formula_sum   'Y48 Zn21 S96'
_cell_volume   4037.16
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Y  Y0  18  0.0  0.26  0.39  1.0
  Y  Y1  9  0.02  0.51  0.9  1.0
  Y  Y2  9  0.08  0.16  0.06  1.0
  Y  Y3  9  0.18  0.09  0.74  1.0
  Y  Y4  3  0.0  0.0  0.9  1.0
  Zn  Zn5  9  0.17  0.35  0.35  1.0
  Zn  Zn6  9  0.19  0.37  0.11  1.0
  Zn  Zn7  3  0.0  0.0  0.74  1.0
  S  S8  18  0.04  0.28  0.64  1.0
  S  S9  18  0.08  0.41  0.82  1.0
  S  S10  9  0.03  0.01  0.51  1.0
  S  S11  9  0.07  0.14  0.3  1.0
  S  S12  9  0.09  0.17  0.81  1.0
  S  S13  9  0.17  0.34  0.97  1.0
  S  S14  9  0.17  0.35  0.5  1.0
  S  S15  9  0.18  0.09  0.97  1.0
  S  S16  3  0.0  0.0  0.16  1.0
  S  S17  3  0.0  0.0  0.54  1.0

Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Zn Zn Zn Zn Zn Zn Zn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Zn Zn Zn Zn Zn Zn Zn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 41 o - o 0 30 o o o 0 20 o o o 0 19 o o o 0 28 o o o 0 48 o o o 0 50 o o o 1 25 - o o 1 23 o o - 1 38 o o o 1 29 o o o 1 27 o o o 1 22 o o o 1 34 o + o 2 21 o o o 2 24 - o o 2 38 o o o 2 22 o o o 2 27 o o o 2 26 o o o 2 31 o o o 3 22 o o o 3 27 o o o 3 48 o + o 3 29 o o o 3 19 o + o 3 39 o o o 3 41 o o o 4 38 o o o 4 40 o o - 4 22 o o o 4 17 o o o 4 29 o o o 4 42 o o o 4 49 o o o 5 33 - o o 5 21 o o o 5 30 o o o 5 20 o o o 5 35 o o o 5 26 o o o 5 31 o o o 6 32 - o o 6 23 o - o 6 35 o o o 6 30 o o o 6 28 o o o 6 20 o o o 6 34 o o + 7 20 o o o 7 49 o o + 7 35 o o o 7 28 o o o 7 17 o o + 7 40 o o o 7 47 o o o 8 25 o - o 8 32 o o - 8 53 o o o 8 46 o o o 8 44 o o o 8 16 o o o 8 34 + o o 9 43 o o o 9 19 o + o 9 45 o o o 9 18 o o o 9 50 o + o 9 39 o o o 9 41 o o o 10 17 o o + 10 43 o o o 10 52 o o o 10 18 o o o 10 42 o o + 10 40 o o o 10 47 o o o 11 52 o o o 11 45 o o o 11 43 o o o 11 18 o o o 11 25 o o + 11 32 o + o 11 23 + o o 12 52 o o o 12 45 o o o 12 18 o o o 12 21 + o o 12 26 + o o 12 24 o o o 12 33 o o o 13 46 o o o 13 17 o o o 13 47 o o - 13 16 o o o 13 53 o o o 13 42 o o o 13 49 o o o 14 19 o o o 14 46 o o o 14 39 o - o 14 16 o o o 14 44 o o o 14 48 o o o 14 50 o o o 15 16 o o o 15 44 o o o 15 53 o o o 15 31 + o o 15 21 + o o 15 24 o o o 15 33 o o o 16 46 o o o 16 44 o o o 16 53 o o o 17 40 o o - 17 47 o o - 17 42 o o o 17 49 o o o 18 43 o o o 18 52 o o o 18 45 o o o 19 41 o - o 19 39 o - o 19 48 o o o 19 50 o o o 20 30 o o o 20 35 o o o 20 28 o o o 21 33 - o o 21 24 - o o 21 26 o o o 21 31 o o o 22 38 o o o 22 27 o o o 22 29 o o o 23 41 o o o 23 40 o o o 23 26 o o o 24 42 o o o 24 39 o o o 24 25 o o o 25 42 o o o 25 39 o o o 26 41 o o o 26 40 o o o 31 34 o o o 31 48 o o o 31 49 o o o 32 50 o o o 32 47 o o o 32 33 o o o 33 50 o o o 33 47 o o o 34 49 o o o 34 48 o o o 36 51 o o o 36 37 o o o 36 54 o o o 37 51 o o o 37 54 o o o 39 42 o o o 40 41 o o o 47 50 o o o 48 49 o o o 51 54 o o o 