data_CdNi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi7
_chemical_formula_sum   'Cd1 Ni7'
_cell_volume   95.21
_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  0.62  0.62  0.62  1.0
  Ni  Ni1  1  0.81  0.81  0.62  1.0
  Ni  Ni2  1  0.81  0.62  0.81  1.0
  Ni  Ni3  1  0.0  0.81  0.81  1.0
  Ni  Ni4  1  0.62  0.81  0.81  1.0
  Ni  Ni5  1  0.81  0.0  0.81  1.0
  Ni  Ni6  1  0.81  0.81  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

data_CdNi7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdNi7
_chemical_formula_sum   'Cd3 Ni21'
_cell_volume   285.64
_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  0.38  1.0
  Ni  Ni1  9  0.06  0.13  0.13  1.0
  Ni  Ni2  9  0.13  0.06  0.25  1.0
  Ni  Ni3  3  0.0  0.0  -0.0  1.0

Cd Ni Ni Ni Ni Ni Ni Ni
Cd Ni Ni Ni Ni Ni Ni Ni 0 4 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 4 o o o 2 4 o o o 3 5 - + o 3 6 - o + 3 7 o + + 5 6 o - + 5 7 + o + 6 7 + + o 
Ni7Cd crystallizes in the trigonal R3m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. All Ni(3)-Ni(1) bond lengths are 2.62 Å. All Ni(3)-Ni(2) bond lengths are 1.67 Å. In the second Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(2), and one Cd(1) atom. Both Ni(1)-Ni(1) bond lengths are 0.96 Å. Both Ni(1)-Ni(2) bond lengths are 1.67 Å. The Ni(1)-Cd(1) bond length is 1.67 Å. In the third Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(2), and one Cd(1) atom. Both Ni(2)-Ni(2) bond lengths are 0.96 Å. The Ni(2)-Cd(1) bond length is 2.62 Å. Cd(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms.