data_Nb16Co6Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   8.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb16Co6Si7
_chemical_formula_sum   'Nb16 Co6 Si7'
_cell_volume   474.05
_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
  Nb  Nb6  1  0.26  0.12  0.26  1.0
  Nb  Nb7  1  0.12  0.12  0.12  1.0
  Nb  Nb8  1  0.26  0.26  0.12  1.0
  Nb  Nb9  1  0.12  0.26  0.26  1.0
  Nb  Nb10  1  0.26  0.26  0.26  1.0
  Nb  Nb11  1  0.12  0.26  0.12  1.0
  Nb  Nb12  1  0.12  0.12  0.26  1.0
  Nb  Nb13  1  0.26  0.12  0.12  1.0
  Nb  Nb14  1  0.66  0.91  0.66  1.0
  Nb  Nb15  1  0.91  0.91  0.91  1.0
  Nb  Nb16  1  0.66  0.66  0.91  1.0
  Nb  Nb17  1  0.91  0.66  0.66  1.0
  Nb  Nb18  1  0.47  0.47  0.47  1.0
  Nb  Nb19  1  0.72  0.47  0.72  1.0
  Nb  Nb20  1  0.72  0.72  0.47  1.0
  Nb  Nb21  1  0.47  0.72  0.72  1.0
  Co  Co0  1  0.19  0.19  0.54  1.0
  Co  Co1  1  0.19  0.19  0.84  1.0
  Co  Co2  1  0.54  0.19  0.19  1.0
  Co  Co3  1  0.84  0.19  0.19  1.0
  Co  Co4  1  0.19  0.84  0.19  1.0
  Co  Co5  1  0.19  0.54  0.19  1.0
  Si  Si22  1  0.0  0.0  0.0  1.0
  Si  Si23  1  0.09  0.09  0.0  1.0
  Si  Si24  1  0.09  0.09  0.19  1.0
  Si  Si25  1  0.0  0.09  0.09  1.0
  Si  Si26  1  0.19  0.09  0.09  1.0
  Si  Si27  1  0.09  0.19  0.09  1.0
  Si  Si28  1  0.09  0.0  0.09  1.0

data_Nb16Co6Si7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   21.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb16Co6Si7
_chemical_formula_sum   'Nb48 Co18 Si21'
_cell_volume   1422.16
_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
  Nb  Nb0  9  0.05  0.09  0.83  1.0
  Nb  Nb1  9  0.09  0.17  0.26  1.0
  Nb  Nb2  9  0.09  0.05  0.79  1.0
  Nb  Nb3  9  0.17  0.09  0.36  1.0
  Nb  Nb4  3  0.0  0.0  0.09  1.0
  Nb  Nb5  3  0.0  0.0  0.53  1.0
  Nb  Nb6  3  0.0  0.0  0.74  1.0
  Nb  Nb7  3  0.0  0.0  0.88  1.0
  Co  Co8  9  0.1  0.55  0.36  1.0
  Co  Co9  9  0.22  0.43  0.59  1.0
  Si  Si10  9  0.03  0.06  0.87  1.0
  Si  Si11  9  0.06  0.03  0.94  1.0
  Si  Si12  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Co Co Co Co Co Co Si Si Si Si Si Si Si
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Co Co Co Co Co Co Si Si Si Si Si Si Si 0 6 o o o 0 3 o o o 0 7 o o o 0 2 o o o 0 4 o o o 0 16 o o o 0 18 o o o 1 24 o o o 1 26 o o o 1 27 o o o 2 7 o o o 2 5 o o o 2 3 o o o 2 4 o o o 2 18 o o o 2 21 o o o 3 6 o o o 3 5 o o o 3 4 o o o 3 16 o o o 3 21 o o o 4 12 o o o 4 16 o o o 4 18 o o o 4 21 o o o 5 27 o o o 6 24 o o o 7 26 o o o 8 15 o o o 8 10 o o o 8 14 o o o 8 11 o o o 8 12 o + o 9 22 + + + 10 15 o o o 10 13 o o o 10 11 o o o 10 12 o o + 11 13 o o o 11 14 o o o 11 12 + o o 12 18 o o o 12 16 o o o 12 17 o o o 12 21 o o o 12 20 o o o 12 19 o o o 12 15 o o o 12 14 o o o 12 13 o o o 13 15 o o o 13 14 o o o 14 15 o o o 17 23 o o + 19 25 + o o 20 28 o + o 22 28 o o o 22 25 o o o 22 23 o o o 23 28 o o o 23 25 o o o 25 28 o o o 
Nb16Co6Si7 crystallizes in the trigonal R3m space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(4) atoms. The Nb(1)-Nb(3) bond length is 1.24 Å. Both Nb(1)-Nb(1) bond lengths are 1.24 Å. Both Nb(1)-Nb(4) bond lengths are 1.24 Å. In the second Nb site, Nb(2) is bonded in a trigonal non-coplanar geometry to three equivalent Si(2) and three equivalent Si(3) atoms. All Nb(2)-Si(2) bond lengths are 1.27 Å. All Nb(2)-Si(3) bond lengths are 0.51 Å. In the third Nb site, Nb(3) is bonded in a distorted octahedral geometry to three equivalent Nb(1) and three equivalent Co(1) atoms. All Nb(3)-Co(1) bond lengths are 2.03 Å. In the fourth Nb site, Nb(4) is bonded in a distorted single-bond geometry to two equivalent Nb(1) and one Si(3) atom. The Nb(4)-Si(3) bond length is 0.88 Å. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), two equivalent Nb(8), and two equivalent Co(2) atoms. Both Nb(5)-Nb(5) bond lengths are 2.24 Å. Both Nb(5)-Nb(8) bond lengths are 2.57 Å. Both Nb(5)-Co(2) bond lengths are 3.55 Å. In the sixth Nb site, Nb(6) is bonded in a single-bond geometry to one Si(1) atom. The Nb(6)-Si(1) bond length is 1.91 Å. In the seventh Nb site, Nb(7) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(2) atoms. All Nb(7)-Co(2) bond lengths are 3.54 Å. In the eighth Nb site, Nb(8) is bonded in a 6-coordinate geometry to two equivalent Nb(5), two equivalent Nb(8), and two equivalent Co(1) atoms. Both Nb(8)-Nb(8) bond lengths are 2.24 Å. Both Nb(8)-Co(1) bond lengths are 3.55 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Nb(3) and two equivalent Nb(8) atoms. In the second Co site, Co(2) is bonded in a single-bond geometry to one Nb(7), two equivalent Nb(5), and one Si(2) atom. The Co(2)-Si(2) bond length is 1.31 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to one Nb(6) and three equivalent Si(2) atoms. All Si(1)-Si(2) bond lengths are 1.43 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Nb(2), one Co(2), one Si(1), and two equivalent Si(2) atoms. Both Si(2)-Si(2) bond lengths are 0.83 Å. In the third Si site, Si(3) is bonded in a single-bond geometry to one Nb(2) and one Nb(4) atom.