data_Zn7(InSe2)16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn7(InSe2)16
_chemical_formula_sum   'Zn7 In16 Se32'
_cell_volume   1439.91
_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
  Zn  Zn0  1  0.81  0.48  0.48  1.0
  Zn  Zn1  1  0.65  0.65  0.0  1.0
  Zn  Zn2  1  0.81  0.81  0.81  1.0
  Zn  Zn3  1  0.65  0.0  0.65  1.0
  Zn  Zn4  1  0.48  0.48  0.81  1.0
  Zn  Zn5  1  0.0  0.65  0.65  1.0
  Zn  Zn6  1  0.48  0.81  0.48  1.0
  In  In7  1  0.42  0.18  0.87  1.0
  In  In8  1  0.23  0.06  0.23  1.0
  In  In9  1  0.18  0.87  0.42  1.0
  In  In10  1  0.42  0.11  0.42  1.0
  In  In11  1  0.42  0.87  0.18  1.0
  In  In12  1  0.18  0.42  0.87  1.0
  In  In13  1  0.23  0.23  0.06  1.0
  In  In14  1  0.42  0.42  0.11  1.0
  In  In15  1  0.06  0.23  0.23  1.0
  In  In16  1  0.87  0.11  0.87  1.0
  In  In17  1  0.87  0.87  0.11  1.0
  In  In18  1  0.06  0.06  0.06  1.0
  In  In19  1  0.11  0.87  0.87  1.0
  In  In20  1  0.87  0.42  0.18  1.0
  In  In21  1  0.87  0.18  0.42  1.0
  In  In22  1  0.11  0.42  0.42  1.0
  Se  Se23  1  0.28  0.01  0.01  1.0
  Se  Se24  1  0.99  0.92  0.37  1.0
  Se  Se25  1  0.01  0.01  0.28  1.0
  Se  Se26  1  0.31  0.92  0.92  1.0
  Se  Se27  1  0.2  0.09  0.46  1.0
  Se  Se28  1  0.46  0.2  0.09  1.0
  Se  Se29  1  0.46  0.09  0.2  1.0
  Se  Se30  1  0.2  0.2  0.83  1.0
  Se  Se31  1  0.31  0.37  0.37  1.0
  Se  Se32  1  0.01  0.28  0.01  1.0
  Se  Se33  1  0.99  0.37  0.92  1.0
  Se  Se34  1  0.28  0.28  0.28  1.0
  Se  Se35  1  0.2  0.46  0.09  1.0
  Se  Se36  1  0.47  0.82  0.47  1.0
  Se  Se37  1  0.47  0.47  0.82  1.0
  Se  Se38  1  0.2  0.83  0.2  1.0
  Se  Se39  1  0.92  0.99  0.37  1.0
  Se  Se40  1  0.37  0.92  0.99  1.0
  Se  Se41  1  0.37  0.99  0.92  1.0
  Se  Se42  1  0.92  0.92  0.31  1.0
  Se  Se43  1  0.83  0.09  0.09  1.0
  Se  Se44  1  0.09  0.2  0.46  1.0
  Se  Se45  1  0.09  0.09  0.83  1.0
  Se  Se46  1  0.83  0.2  0.2  1.0
  Se  Se47  1  0.92  0.37  0.99  1.0
  Se  Se48  1  0.37  0.31  0.37  1.0
  Se  Se49  1  0.37  0.37  0.31  1.0
  Se  Se50  1  0.92  0.31  0.92  1.0
  Se  Se51  1  0.82  0.47  0.47  1.0
  Se  Se52  1  0.09  0.83  0.09  1.0
  Se  Se53  1  0.09  0.46  0.2  1.0
  Se  Se54  1  0.82  0.82  0.82  1.0

data_Zn7(InSe2)16
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.97
_cell_length_b   15.97
_cell_length_c   19.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn7(InSe2)16
_chemical_formula_sum   'Zn21 In48 Se96'
_cell_volume   4319.72
_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
  Zn  Zn0  9  0.22  0.43  0.43  1.0
  Zn  Zn1  9  0.22  0.11  0.59  1.0
  Zn  Zn2  3  0.0  0.0  0.81  1.0
  In  In3  18  0.02  0.29  0.16  1.0
  In  In4  9  0.06  0.94  0.18  1.0
  In  In5  9  0.1  0.21  0.32  1.0
  In  In6  9  0.16  0.08  0.95  1.0
  In  In7  3  0.0  0.0  0.06  1.0
  Se  Se8  18  0.17  0.39  0.76  1.0
  Se  Se9  18  0.17  0.46  0.92  1.0
  Se  Se10  9  0.02  0.04  0.35  1.0
  Se  Se11  9  0.09  0.17  0.0  1.0
  Se  Se12  9  0.09  0.54  0.75  1.0
  Se  Se13  9  0.18  0.09  0.1  1.0
  Se  Se14  9  0.21  0.41  0.72  1.0
  Se  Se15  9  0.21  0.43  0.25  1.0
  Se  Se16  3  0.0  0.0  0.28  1.0
  Se  Se17  3  0.0  0.0  0.82  1.0

Zn Zn Zn Zn Zn Zn Zn In In In In In In In In In In In In In In In In Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se