data_Zr7(Si8Ni3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7(Si8Ni3)2
_chemical_formula_sum   'Zr7 Si16 Ni6'
_cell_volume   525.52
_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
  Zr  Zr22  1  0.0  0.0  0.0  1.0
  Zr  Zr23  1  0.41  0.2  0.2  1.0
  Zr  Zr24  1  0.0  0.2  0.2  1.0
  Zr  Zr25  1  0.2  0.2  0.41  1.0
  Zr  Zr26  1  0.2  0.2  0.0  1.0
  Zr  Zr27  1  0.2  0.0  0.2  1.0
  Zr  Zr28  1  0.2  0.41  0.2  1.0
  Si  Si6  1  0.95  0.27  0.95  1.0
  Si  Si7  1  0.27  0.27  0.27  1.0
  Si  Si8  1  0.27  0.95  0.95  1.0
  Si  Si9  1  0.95  0.95  0.27  1.0
  Si  Si10  1  0.55  0.55  0.55  1.0
  Si  Si11  1  0.86  0.55  0.86  1.0
  Si  Si12  1  0.55  0.86  0.86  1.0
  Si  Si13  1  0.86  0.86  0.55  1.0
  Si  Si14  1  0.31  0.5  0.31  1.0
  Si  Si15  1  0.5  0.5  0.5  1.0
  Si  Si16  1  0.5  0.31  0.31  1.0
  Si  Si17  1  0.31  0.31  0.5  1.0
  Si  Si18  1  0.31  0.31  0.31  1.0
  Si  Si19  1  0.5  0.31  0.5  1.0
  Si  Si20  1  0.31  0.5  0.5  1.0
  Si  Si21  1  0.5  0.5  0.31  1.0
  Ni  Ni0  1  0.97  0.41  0.41  1.0
  Ni  Ni1  1  0.84  0.41  0.41  1.0
  Ni  Ni2  1  0.41  0.41  0.97  1.0
  Ni  Ni3  1  0.41  0.41  0.84  1.0
  Ni  Ni4  1  0.41  0.84  0.41  1.0
  Ni  Ni5  1  0.41  0.97  0.41  1.0

data_Zr7(Si8Ni3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   22.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr7(Si8Ni3)2
_chemical_formula_sum   'Zr21 Si48 Ni18'
_cell_volume   1576.57
_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
  Zr  Zr0  9  0.07  0.14  0.73  1.0
  Zr  Zr1  9  0.14  0.07  0.86  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Si  Si3  9  0.06  0.12  0.63  1.0
  Si  Si4  9  0.1  0.21  0.94  1.0
  Si  Si5  9  0.12  0.06  0.56  1.0
  Si  Si6  9  0.21  0.1  0.24  1.0
  Si  Si7  3  0.0  0.0  0.45  1.0
  Si  Si8  3  0.0  0.0  0.5  1.0
  Si  Si9  3  0.0  0.0  0.69  1.0
  Si  Si10  3  0.0  0.0  0.73  1.0
  Ni  Ni11  9  0.05  0.52  0.12  1.0
  Ni  Ni12  9  0.19  0.38  0.41  1.0

Zr Zr Zr Zr Zr Zr Zr Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni
Zr7(Ni3Si8)2 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted T-shaped geometry to three equivalent Si(1) atoms. All Zr(1)-Si(1) bond lengths are 2.05 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to two equivalent Ni(1), one Si(2), one Si(5), and one Si(7) atom. Both Zr(2)-Ni(1) bond lengths are 1.96 Å. The Zr(2)-Si(2) bond length is 1.06 Å. The Zr(2)-Si(5) bond length is 2.32 Å. The Zr(2)-Si(7) bond length is 1.44 Å. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent Zr(3), one Ni(2), and two equivalent Si(1) atoms. Both Zr(3)-Zr(3) bond lengths are 1.83 Å. The Zr(3)-Ni(2) bond length is 2.62 Å. Both Zr(3)-Si(1) bond lengths are 2.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to two equivalent Zr(2) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 1.25 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Zr(3), one Ni(1), and one Si(3) atom. The Ni(2)-Si(3) bond length is 2.25 Å. There are eight inequivalent Si sites. In the first Si site, Si(7) is bonded in a 4-coordinate geometry to three equivalent Zr(2), one Si(2), and three equivalent Si(5) atoms. The Si(7)-Si(2) bond length is 1.09 Å. All Si(7)-Si(5) bond lengths are 1.65 Å. In the second Si site, Si(8) is bonded in a 5-coordinate geometry to one Si(6), two equivalent Si(5), and two equivalent Si(8) atoms. The Si(8)-Si(6) bond length is 1.65 Å. Both Si(8)-Si(5) bond lengths are 1.65 Å. Both Si(8)-Si(8) bond lengths are 1.65 Å. In the third Si site, Si(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(3), and one Si(4) atom. The Si(1)-Si(4) bond length is 2.07 Å. In the fourth Si site, Si(2) is bonded in a distorted trigonal pyramidal geometry to three equivalent Zr(2) and one Si(7) atom. In the fifth Si site, Si(3) is bonded in a distorted single-bond geometry to three equivalent Ni(2) and one Si(6) atom. The Si(3)-Si(6) bond length is 1.09 Å. In the sixth Si site, Si(4) is bonded in a distorted single-bond geometry to one Si(1) atom. In the seventh Si site, Si(5) is bonded in a 6-coordinate geometry to one Zr(2), one Si(7), two equivalent Si(5), and two equivalent Si(8) atoms. Both Si(5)-Si(5) bond lengths are 1.65 Å. In the eighth Si site, Si(6) is bonded in a distorted single-bond geometry to one Si(3) and three equivalent Si(8) atoms.