data_Y16Mg7S32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18
_cell_length_b   11.18
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y16Mg7S32
_chemical_formula_sum   'Y16 Mg7 S32'
_cell_volume   1397.82
_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  0.4  0.17  0.78  1.0
  Y  Y8  1  0.19  0.99  0.19  1.0
  Y  Y9  1  0.17  0.78  0.4  1.0
  Y  Y10  1  0.4  0.01  0.4  1.0
  Y  Y11  1  0.4  0.78  0.17  1.0
  Y  Y12  1  0.17  0.4  0.78  1.0
  Y  Y13  1  0.19  0.19  0.99  1.0
  Y  Y14  1  0.4  0.4  0.01  1.0
  Y  Y15  1  0.99  0.19  0.19  1.0
  Y  Y16  1  0.78  0.01  0.78  1.0
  Y  Y17  1  0.78  0.78  0.01  1.0
  Y  Y18  1  0.99  0.99  0.99  1.0
  Y  Y19  1  0.01  0.78  0.78  1.0
  Y  Y20  1  0.78  0.4  0.17  1.0
  Y  Y21  1  0.78  0.17  0.4  1.0
  Y  Y22  1  0.01  0.4  0.4  1.0
  Mg  Mg0  1  0.78  0.4  0.4  1.0
  Mg  Mg1  1  0.59  0.59  0.0  1.0
  Mg  Mg2  1  0.78  0.78  0.78  1.0
  Mg  Mg3  1  0.59  0.0  0.59  1.0
  Mg  Mg4  1  0.4  0.4  0.78  1.0
  Mg  Mg5  1  0.0  0.59  0.59  1.0
  Mg  Mg6  1  0.4  0.78  0.4  1.0
  S  S23  1  0.24  0.94  0.94  1.0
  S  S24  1  0.93  0.83  0.35  1.0
  S  S25  1  0.94  0.94  0.24  1.0
  S  S26  1  0.25  0.83  0.83  1.0
  S  S27  1  0.16  0.02  0.46  1.0
  S  S28  1  0.46  0.16  0.02  1.0
  S  S29  1  0.46  0.02  0.16  1.0
  S  S30  1  0.16  0.16  0.72  1.0
  S  S31  1  0.25  0.35  0.35  1.0
  S  S32  1  0.94  0.24  0.94  1.0
  S  S33  1  0.93  0.35  0.83  1.0
  S  S34  1  0.24  0.24  0.24  1.0
  S  S35  1  0.16  0.46  0.02  1.0
  S  S36  1  0.52  0.67  0.52  1.0
  S  S37  1  0.52  0.52  0.67  1.0
  S  S38  1  0.16  0.72  0.16  1.0
  S  S39  1  0.83  0.93  0.35  1.0
  S  S40  1  0.35  0.83  0.93  1.0
  S  S41  1  0.35  0.93  0.83  1.0
  S  S42  1  0.83  0.83  0.25  1.0
  S  S43  1  0.72  0.02  0.02  1.0
  S  S44  1  0.02  0.16  0.46  1.0
  S  S45  1  0.02  0.02  0.72  1.0
  S  S46  1  0.72  0.16  0.16  1.0
  S  S47  1  0.83  0.35  0.93  1.0
  S  S48  1  0.35  0.25  0.35  1.0
  S  S49  1  0.35  0.35  0.25  1.0
  S  S50  1  0.83  0.25  0.83  1.0
  S  S51  1  0.67  0.52  0.52  1.0
  S  S52  1  0.02  0.72  0.02  1.0
  S  S53  1  0.02  0.46  0.16  1.0
  S  S54  1  0.67  0.67  0.67  1.0

data_Y16Mg7S32
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.81
_cell_length_b   15.81
_cell_length_c   19.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y16Mg7S32
_chemical_formula_sum   'Y48 Mg21 S96'
_cell_volume   4193.45
_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  0.05  0.34  0.12  1.0
  Y  Y1  9  0.07  0.14  0.13  1.0
  Y  Y2  9  0.07  0.54  0.94  1.0
  Y  Y3  9  0.16  0.08  0.86  1.0
  Y  Y4  3  0.0  0.0  0.99  1.0
  Mg  Mg5  9  0.2  0.39  0.39  1.0
  Mg  Mg6  9  0.21  0.42  0.19  1.0
  Mg  Mg7  3  0.0  0.0  0.78  1.0
  S  S8  18  0.13  0.36  0.7  1.0
  S  S9  18  0.14  0.42  0.88  1.0
  S  S10  9  0.03  0.06  0.32  1.0
  S  S11  9  0.04  0.52  0.68  1.0
  S  S12  9  0.1  0.05  0.57  1.0
  S  S13  9  0.1  0.2  0.92  1.0
  S  S14  9  0.19  0.81  0.64  1.0
  S  S15  9  0.2  0.1  0.04  1.0
  S  S16  3  0.0  0.0  0.24  1.0
  S  S17  3  0.0  0.0  0.67  1.0

Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Mg Mg Mg Mg Mg Mg Mg 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 Mg Mg Mg Mg Mg Mg Mg 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 30 o o o 0 41 o - o 0 20 o o o 0 28 o o + 0 6 o o o 0 19 o o o 1 38 o o o 1 2 o o o 1 25 - o o 1 11 - o - 1 27 o + o 1 8 - + o 1 4 o o o 1 23 o o - 1 29 o + o 1 6 o + - 1 34 o + o 1 3 o + o 2 38 o o o 2 24 - o o 2 27 o + o 2 22 o o o 2 21 o o o 3 22 o - o 3 48 o o o 3 27 o o o 3 19 o o o 3 29 o o o 4 38 o o o 4 40 o o - 4 22 o o o 4 29 o + o 4 17 o o o 5 30 o o o 5 33 - o o 5 35 o o + 5 20 o o o 5 6 o o o 5 21 o o o 6 30 o o o 6 11 - - o 6 32 - o o 6 35 o o + 6 8 - o + 6 23 o - o 6 28 o o + 6 34 o o + 6 7 o o + 7 20 o o - 7 49 o o o 7 35 o o o 7 28 o o o 7 17 o o o 8 46 o o o 8 14 o o o 8 25 o - o 8 13 o o o 8 32 o o - 8 11 o - - 8 44 + o o 8 53 + o o 8 34 + o o 8 15 + o o 9 19 o o o 9 43 o o + 9 18 o - o 9 45 + o o 9 50 o o o 9 11 o - o 10 17 o o o 10 43 o + o 10 52 + o o 10 18 o o - 10 42 o o o 10 11 o o - 11 25 o o + 11 32 o + o 11 43 o + + 11 23 + o o 11 12 + o o 11 52 + o + 11 45 + + o 12 21 o o o 12 18 - o o 12 52 o o + 12 45 o + o 12 26 o o o 13 46 o o o 13 47 o o - 13 16 o o o 13 53 + o o 13 17 o o o 14 46 o o o 14 39 o - o 14 44 + o o 14 16 o o o 14 19 o o o 15 16 - o o 15 21 o o o 15 31 o o o 15 44 o o o 15 53 o o o 16 51 o o o 18 54 o o o 20 37 o o o 22 36 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 27 44 o o o 28 29 o o o 30 45 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 35 53 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 38 52 o o o 39 42 o o o 40 41 o o o 43 46 o o o 47 50 o o o 48 49 o o o 51 54 o o o 
Mg7Y16S32 crystallizes in the trigonal R3m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Y(3), two equivalent Y(1), and one S(8) atom. The Mg(1)-Y(3) bond length is 2.62 Å. Both Mg(1)-Y(1) bond lengths are 2.62 Å. The Mg(1)-S(8) bond length is 2.19 Å. In the second Mg site, Mg(2) is bonded in a see-saw-like geometry to one Y(3), one Y(4), and two equivalent Y(1) atoms. The Mg(2)-Y(3) bond length is 2.96 Å. The Mg(2)-Y(4) bond length is 2.96 Å. Both Mg(2)-Y(1) bond lengths are 3.50 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to three equivalent Y(4) and one S(10) atom. All Mg(3)-Y(4) bond lengths are 2.62 Å. The Mg(3)-S(10) bond length is 2.19 Å. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(2), one S(2), one S(4), and one S(5) atom. The Y(1)-S(2) bond length is 2.81 Å. The Y(1)-S(4) bond length is 2.83 Å. The Y(1)-S(5) bond length is 2.83 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one S(5), one S(7), two equivalent S(1), and two equivalent S(4) atoms. The Y(2)-S(5) bond length is 3.01 Å. The Y(2)-S(7) bond length is 2.96 Å. Both Y(2)-S(1) bond lengths are 2.96 Å. Both Y(2)-S(4) bond lengths are 3.01 Å. In the third Y site, Y(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one S(6), and two equivalent S(4) atoms. The Y(3)-S(6) bond length is 2.81 Å. Both Y(3)-S(4) bond lengths are 2.83 Å. In the fourth Y site, Y(4) is bonded in a 5-coordinate geometry to one Mg(2), one Mg(3), one S(3), and two equivalent S(9) atoms. The Y(4)-S(3) bond length is 2.81 Å. Both Y(4)-S(9) bond lengths are 2.83 Å. In the fifth Y site, Y(5) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(9) atoms. All Y(5)-S(1) bond lengths are 2.96 Å. All Y(5)-S(9) bond lengths are 3.01 Å. There are ten inequivalent S sites. In the first S site, S(10) is bonded in a single-bond geometry to one Mg(3) atom. In the second S site, S(1) is bonded in a 6-coordinate geometry to one Y(5), two equivalent Y(2), one S(3), and two equivalent S(2) atoms. The S(1)-S(3) bond length is 1.66 Å. Both S(1)-S(2) bond lengths are 1.66 Å. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Y(1), one S(1), one S(2), and one S(3) atom. The S(2)-S(2) bond length is 1.51 Å. The S(2)-S(3) bond length is 1.51 Å. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Y(4), one S(1), and two equivalent S(2) atoms. In the fifth S site, S(4) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), one Y(3), and one S(4) atom. The S(4)-S(4) bond length is 2.11 Å. In the sixth S site, S(5) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one S(9) atom. The S(5)-S(9) bond length is 2.11 Å. In the seventh S site, S(6) is bonded in a 4-coordinate geometry to one Y(3), one S(7), and two equivalent S(6) atoms. The S(6)-S(7) bond length is 1.66 Å. Both S(6)-S(6) bond lengths are 1.51 Å. In the eighth S site, S(7) is bonded in a 6-coordinate geometry to three equivalent Y(2) and three equivalent S(6) atoms. In the ninth S site, S(8) is bonded in a single-bond geometry to one Mg(1) atom. In the tenth S site, S(9) is bonded in a 4-coordinate geometry to one Y(5), two equivalent Y(4), and one S(5) atom.