data_Na7(YS2)16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.49
_cell_length_b   11.49
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na7(YS2)16
_chemical_formula_sum   'Na7 Y16 S32'
_cell_volume   1518.35
_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
  Na  Na0  1  0.86  0.63  0.63  1.0
  Na  Na1  1  0.75  0.75  0.0  1.0
  Na  Na2  1  0.86  0.86  0.86  1.0
  Na  Na3  1  0.75  0.0  0.75  1.0
  Na  Na4  1  0.63  0.63  0.86  1.0
  Na  Na5  1  0.0  0.75  0.75  1.0
  Na  Na6  1  0.63  0.86  0.63  1.0
  Y  Y7  1  0.43  0.3  0.06  1.0
  Y  Y8  1  0.31  0.18  0.31  1.0
  Y  Y9  1  0.3  0.06  0.43  1.0
  Y  Y10  1  0.43  0.19  0.43  1.0
  Y  Y11  1  0.43  0.06  0.3  1.0
  Y  Y12  1  0.3  0.43  0.06  1.0
  Y  Y13  1  0.31  0.31  0.18  1.0
  Y  Y14  1  0.43  0.43  0.19  1.0
  Y  Y15  1  0.18  0.31  0.31  1.0
  Y  Y16  1  0.06  0.19  0.06  1.0
  Y  Y17  1  0.06  0.06  0.19  1.0
  Y  Y18  1  0.18  0.18  0.18  1.0
  Y  Y19  1  0.19  0.06  0.06  1.0
  Y  Y20  1  0.06  0.43  0.3  1.0
  Y  Y21  1  0.06  0.3  0.43  1.0
  Y  Y22  1  0.19  0.43  0.43  1.0
  S  S23  1  0.45  0.04  0.04  1.0
  S  S24  1  0.03  0.2  0.3  1.0
  S  S25  1  0.04  0.04  0.45  1.0
  S  S26  1  0.47  0.2  0.2  1.0
  S  S27  1  0.15  0.34  0.58  1.0
  S  S28  1  0.58  0.15  0.34  1.0
  S  S29  1  0.58  0.34  0.15  1.0
  S  S30  1  0.15  0.15  0.92  1.0
  S  S31  1  0.47  0.3  0.3  1.0
  S  S32  1  0.04  0.45  0.04  1.0
  S  S33  1  0.03  0.3  0.2  1.0
  S  S34  1  0.45  0.45  0.45  1.0
  S  S35  1  0.15  0.58  0.34  1.0
  S  S36  1  0.57  0.92  0.57  1.0
  S  S37  1  0.57  0.57  0.92  1.0
  S  S38  1  0.15  0.92  0.15  1.0
  S  S39  1  0.2  0.03  0.3  1.0
  S  S40  1  0.3  0.2  0.03  1.0
  S  S41  1  0.3  0.03  0.2  1.0
  S  S42  1  0.2  0.2  0.47  1.0
  S  S43  1  0.92  0.34  0.34  1.0
  S  S44  1  0.34  0.15  0.58  1.0
  S  S45  1  0.34  0.34  0.92  1.0
  S  S46  1  0.92  0.15  0.15  1.0
  S  S47  1  0.2  0.3  0.03  1.0
  S  S48  1  0.3  0.47  0.3  1.0
  S  S49  1  0.3  0.3  0.47  1.0
  S  S50  1  0.2  0.47  0.2  1.0
  S  S51  1  0.92  0.57  0.57  1.0
  S  S52  1  0.34  0.92  0.34  1.0
  S  S53  1  0.34  0.58  0.15  1.0
  S  S54  1  0.92  0.92  0.92  1.0

data_Na7(YS2)16
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.25
_cell_length_b   16.25
_cell_length_c   19.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na7(YS2)16
_chemical_formula_sum   'Na21 Y48 S96'
_cell_volume   4555.05
_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
  Na  Na0  9  0.16  0.08  0.71  1.0
  Na  Na1  9  0.17  0.08  0.83  1.0
  Na  Na2  3  0.0  0.0  0.86  1.0
  Y  Y3  18  0.04  0.2  0.26  1.0
  Y  Y4  9  0.04  0.09  0.27  1.0
  Y  Y5  9  0.08  0.92  0.35  1.0
  Y  Y6  9  0.09  0.04  0.11  1.0
  Y  Y7  3  0.0  0.0  0.18  1.0
  S  S8  18  0.02  0.15  0.17  1.0
  S  S9  18  0.13  0.45  0.02  1.0
  S  S10  9  0.05  0.53  0.87  1.0
  S  S11  9  0.08  0.16  0.08  1.0
  S  S12  9  0.11  0.06  0.35  1.0
  S  S13  9  0.18  0.09  0.29  1.0
  S  S14  9  0.2  0.39  0.85  1.0
  S  S15  9  0.22  0.44  0.36  1.0
  S  S16  3  0.0  0.0  0.45  1.0
  S  S17  3  0.0  0.0  0.92  1.0

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