data_Cr17Ga12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr17Ga12
_chemical_formula_sum   'Cr17 Ga12'
_cell_volume   395.29
_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
  Cr  Cr0  1  0.72  0.08  0.28  1.0
  Cr  Cr1  1  0.28  0.08  0.72  1.0
  Cr  Cr2  1  0.28  0.17  0.28  1.0
  Cr  Cr3  1  0.35  0.54  0.35  1.0
  Cr  Cr4  1  0.08  0.72  0.28  1.0
  Cr  Cr5  1  0.08  0.28  0.72  1.0
  Cr  Cr6  1  0.54  0.35  0.35  1.0
  Cr  Cr7  1  0.17  0.28  0.28  1.0
  Cr  Cr8  1  0.35  0.35  0.54  1.0
  Cr  Cr9  1  0.28  0.28  0.17  1.0
  Cr  Cr10  1  0.72  0.28  0.08  1.0
  Cr  Cr11  1  0.28  0.72  0.08  1.0
  Cr  Cr12  1  0.92  0.92  0.08  1.0
  Cr  Cr13  1  0.08  0.92  0.92  1.0
  Cr  Cr14  1  0.7  0.7  0.7  1.0
  Cr  Cr15  1  0.92  0.08  0.92  1.0
  Cr  Cr16  1  0.0  0.0  0.0  1.0
  Ga  Ga17  1  0.87  0.69  0.13  1.0
  Ga  Ga18  1  0.13  0.69  0.87  1.0
  Ga  Ga19  1  0.75  0.94  0.75  1.0
  Ga  Ga20  1  0.87  0.56  0.87  1.0
  Ga  Ga21  1  0.69  0.87  0.13  1.0
  Ga  Ga22  1  0.69  0.13  0.87  1.0
  Ga  Ga23  1  0.56  0.87  0.87  1.0
  Ga  Ga24  1  0.94  0.75  0.75  1.0
  Ga  Ga25  1  0.87  0.87  0.56  1.0
  Ga  Ga26  1  0.75  0.75  0.94  1.0
  Ga  Ga27  1  0.87  0.13  0.69  1.0
  Ga  Ga28  1  0.13  0.87  0.69  1.0

data_Cr17Ga12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.08
_cell_length_b   13.08
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr17Ga12
_chemical_formula_sum   'Cr51 Ga36'
_cell_volume   1185.87
_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
  Cr  Cr0  18  0.03  0.42  0.69  1.0
  Cr  Cr1  9  0.04  0.07  0.24  1.0
  Cr  Cr2  9  0.1  0.05  0.97  1.0
  Cr  Cr3  9  0.13  0.07  0.41  1.0
  Cr  Cr4  3  0.0  0.0  0.0  1.0
  Cr  Cr5  3  0.0  0.0  0.7  1.0
  Ga  Ga6  18  0.13  0.44  0.56  1.0
  Ga  Ga7  9  0.11  0.21  0.77  1.0
  Ga  Ga8  9  0.12  0.06  0.81  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga
Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga 0 21 o - o 1 28 o - o 2 9 o o o 2 7 o o o 2 6 o o o 2 8 o o o 3 7 o o o 3 9 o o o 4 17 - o o 5 27 - o o 6 9 o o o 7 9 o o o 7 8 o o o 10 22 o o - 11 18 o o - 12 26 o o - 12 16 + + o 13 24 - o o 13 16 o + + 14 19 o o o 14 24 o o o 14 26 o o o 15 19 o - o 15 16 + o + 17 26 o o - 17 20 o o - 18 20 - o o 18 24 - o o 19 22 o + o 19 23 o o o 19 25 o o o 19 27 o + o 20 24 o o o 20 26 o o o 21 23 o o - 21 26 o o - 22 23 o - o 23 26 o o o 24 25 o o o 24 28 + o o 25 27 o + o 25 28 + o o 
Cr17Ga12 crystallizes in the trigonal R3m space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Cr(3) and one Ga(1) atom. The Cr(1)-Cr(3) bond length is 2.96 Å. The Cr(1)-Ga(1) bond length is 1.54 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to two equivalent Cr(2) and two equivalent Cr(3) atoms. Both Cr(2)-Cr(2) bond lengths are 1.43 Å. Both Cr(2)-Cr(3) bond lengths are 1.89 Å. In the third Cr site, Cr(3) is bonded in a 8-coordinate geometry to one Cr(5), two equivalent Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Ga(2) atom. The Cr(3)-Cr(5) bond length is 2.75 Å. Both Cr(3)-Cr(3) bond lengths are 2.57 Å. The Cr(3)-Ga(2) bond length is 3.19 Å. In the fourth Cr site, Cr(4) is bonded in a distorted water-like geometry to one Cr(6) and one Ga(2) atom. The Cr(4)-Cr(6) bond length is 1.20 Å. The Cr(4)-Ga(2) bond length is 1.32 Å. In the fifth Cr site, Cr(5) is bonded in a 3-coordinate geometry to three equivalent Cr(3) and three equivalent Ga(2) atoms. All Cr(5)-Ga(2) bond lengths are 1.66 Å. In the sixth Cr site, Cr(6) is bonded in a trigonal planar geometry to three equivalent Cr(4) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Ga(3) atom. The Ga(1)-Ga(3) bond length is 1.93 Å. In the second Ga site, Ga(2) is bonded in a distorted bent 120 degrees geometry to one Cr(3), one Cr(4), one Cr(5), and two equivalent Ga(3) atoms. Both Ga(2)-Ga(3) bond lengths are 2.10 Å. In the third Ga site, Ga(3) is bonded in a 4-coordinate geometry to two equivalent Ga(1) and two equivalent Ga(2) atoms.