data_Sn17As12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   9.98
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn17As12
_chemical_formula_sum   'Sn17 As12'
_cell_volume   765.73
_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
  Sn  Sn12  1  0.6  0.95  0.4  1.0
  Sn  Sn13  1  0.4  0.95  0.6  1.0
  Sn  Sn14  1  0.4  0.58  0.4  1.0
  Sn  Sn15  1  0.36  0.82  0.36  1.0
  Sn  Sn16  1  0.95  0.6  0.4  1.0
  Sn  Sn17  1  0.95  0.4  0.6  1.0
  Sn  Sn18  1  0.82  0.36  0.36  1.0
  Sn  Sn19  1  0.58  0.4  0.4  1.0
  Sn  Sn20  1  0.36  0.36  0.82  1.0
  Sn  Sn21  1  0.4  0.4  0.58  1.0
  Sn  Sn22  1  0.6  0.4  0.95  1.0
  Sn  Sn23  1  0.4  0.6  0.95  1.0
  Sn  Sn24  1  0.99  0.99  0.01  1.0
  Sn  Sn25  1  0.01  0.99  0.99  1.0
  Sn  Sn26  1  0.77  0.77  0.77  1.0
  Sn  Sn27  1  0.99  0.01  0.99  1.0
  Sn  Sn28  1  0.0  0.0  0.0  1.0
  As  As0  1  0.45  0.96  0.55  1.0
  As  As1  1  0.55  0.96  0.45  1.0
  As  As2  1  0.32  0.81  0.32  1.0
  As  As3  1  0.45  0.57  0.45  1.0
  As  As4  1  0.96  0.45  0.55  1.0
  As  As5  1  0.96  0.55  0.45  1.0
  As  As6  1  0.57  0.45  0.45  1.0
  As  As7  1  0.81  0.32  0.32  1.0
  As  As8  1  0.45  0.45  0.57  1.0
  As  As9  1  0.32  0.32  0.81  1.0
  As  As10  1  0.45  0.55  0.96  1.0
  As  As11  1  0.55  0.45  0.96  1.0

data_Sn17As12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.3
_cell_length_b   16.3
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn17As12
_chemical_formula_sum   'Sn51 As36'
_cell_volume   2297.2
_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+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
  Sn  Sn0  18  0.08  0.37  0.32  1.0
  Sn  Sn1  9  0.01  0.0  1.0  1.0
  Sn  Sn2  9  0.12  0.06  0.46  1.0
  Sn  Sn3  9  0.18  0.37  0.18  1.0
  Sn  Sn4  3  0.0  0.0  0.0  1.0
  Sn  Sn5  3  0.0  0.0  0.77  1.0
  As  As6  18  0.13  0.36  0.32  1.0
  As  As7  9  0.08  0.04  0.49  1.0
  As  As8  9  0.17  0.34  0.15  1.0

Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn As As As As As As As As As As As As