data_CdSn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSn7
_chemical_formula_sum   'Cd1 Sn7'
_cell_volume   219.34
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.39  0.79  0.39  1.0
  Sn  Sn2  1  0.79  0.39  0.39  1.0
  Sn  Sn3  1  0.39  0.39  0.0  1.0
  Sn  Sn4  1  0.39  0.0  0.39  1.0
  Sn  Sn5  1  0.0  0.39  0.39  1.0
  Sn  Sn6  1  0.39  0.39  0.79  1.0
  Sn  Sn7  1  0.79  0.79  0.79  1.0

data_CdSn7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   16.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdSn7
_chemical_formula_sum   'Cd3 Sn21'
_cell_volume   658.02
_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
  Cd  Cd0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  9  0.07  0.54  0.14  1.0
  Sn  Sn2  9  0.2  0.4  0.4  1.0
  Sn  Sn3  3  0.0  0.0  0.21  1.0

Cd Sn Sn Sn Sn Sn Sn Sn
Cd Sn Sn Sn Sn Sn Sn Sn 0 2 - - o 0 2 - o - 0 2 - o o 0 1 - - o 0 1 o - - 0 1 o - o 0 7 - - - 0 7 - - o 0 7 o - - 0 7 - o - 0 5 o - o 0 5 o o - 0 3 - o o 0 3 o - o 0 6 - o - 0 6 o - - 0 6 o o - 0 4 - o o 0 4 o o - 1 4 o + o 1 7 o o - 1 7 - o o 2 5 + o o 2 7 o o - 2 7 o - o 3 6 o o - 3 7 o o - 3 7 o - - 3 7 - o - 4 7 o - o 4 7 o - - 4 7 - - o 5 7 - o o 5 7 - o - 5 7 - - o 6 7 o - o 6 7 - o o 