The compound described by Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to two equivalent V(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. In the second Hf site, Hf(2) is bonded in a 11-coordinate geometry to four equivalent V(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. V(1) is bonded to two equivalent Hf(1), two equivalent Hf(2), two equivalent V(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted corner, edge, and face-sharing VHf4V2Ga6 cuboctahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Hf(2), three equivalent Hf(1), two equivalent V(1), and two equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Hf(2), two equivalent Hf(1), four equivalent V(1), and two equivalent Ga(4) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and four equivalent V(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Hf(2), four equivalent Hf(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms. is represented by the CIF card [CIF]
data_Hf3(VGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   7.796
_cell_length_c   8.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.547
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.500  0.155  0.780  1.0
  Hf  Hf1  1  0.500  0.155  0.220  1.0
  Hf  Hf2  1  0.000  0.845  0.720  1.0
  Hf  Hf3  1  0.000  0.845  0.280  1.0
  Hf  Hf4  1  0.500  0.718  0.500  1.0
  Hf  Hf5  1  0.000  0.282  0.000  1.0
  V  V6  1  0.250  0.500  0.250  1.0
  V  V7  1  0.250  0.500  0.750  1.0
  V  V8  1  0.750  0.500  0.250  1.0
  V  V9  1  0.750  0.500  0.750  1.0
  Ga  Ga10  1  0.500  0.770  0.188  1.0
  Ga  Ga11  1  0.500  0.770  0.812  1.0
  Ga  Ga12  1  0.000  0.230  0.312  1.0
  Ga  Ga13  1  0.000  0.230  0.688  1.0
  Ga  Ga14  1  0.500  0.366  0.500  1.0
  Ga  Ga15  1  0.000  0.634  0.000  1.0
  Ga  Ga16  1  0.000  0.565  0.500  1.0
  Ga  Ga17  1  0.500  0.435  0.000  1.0
  Ga  Ga18  1  0.260  0.040  0.500  1.0
  Ga  Ga19  1  0.740  0.040  0.500  1.0
  Ga  Ga20  1  0.240  0.960  0.000  1.0
  Ga  Ga21  1  0.760  0.960  0.000  1.0
[/CIF]
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The compound described by Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to two equivalent V(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. In the second Hf site, Hf(2) is bonded in a 11-coordinate geometry to four equivalent V(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. V(1) is bonded to two equivalent Hf(1), two equivalent Hf(2), two equivalent V(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted corner, edge, and face-sharing VHf4V2Ga6 cuboctahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Hf(2), three equivalent Hf(1), two equivalent V(1), and two equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Hf(2), two equivalent Hf(1), four equivalent V(1), and two equivalent Ga(4) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and four equivalent V(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Hf(2), four equivalent Hf(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms. is represented by the CIF card [CIF]
data_Hf3(VGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   7.796
_cell_length_c   8.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   370.547
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.500  0.155  0.780  1.0
  Hf  Hf1  1  0.500  0.155  0.220  1.0
  Hf  Hf2  1  0.000  0.845  0.720  1.0
  Hf  Hf3  1  0.000  0.845  0.280  1.0
  Hf  Hf4  1  0.500  0.718  0.500  1.0
  Hf  Hf5  1  0.000  0.282  0.000  1.0
  V  V6  1  0.250  0.500  0.250  1.0
  V  V7  1  0.250  0.500  0.750  1.0
  V  V8  1  0.750  0.500  0.250  1.0
  V  V9  1  0.750  0.500  0.750  1.0
  Ga  Ga10  1  0.500  0.770  0.188  1.0
  Ga  Ga11  1  0.500  0.770  0.812  1.0
  Ga  Ga12  1  0.000  0.230  0.312  1.0
  Ga  Ga13  1  0.000  0.230  0.688  1.0
  Ga  Ga14  1  0.500  0.366  0.500  1.0
  Ga  Ga15  1  0.000  0.634  0.000  1.0
  Ga  Ga16  1  0.000  0.565  0.500  1.0
  Ga  Ga17  1  0.500  0.435  0.000  1.0
  Ga  Ga18  1  0.260  0.040  0.500  1.0
  Ga  Ga19  1  0.740  0.040  0.500  1.0
  Ga  Ga20  1  0.240  0.960  0.000  1.0
  Ga  Ga21  1  0.760  0.960  0.000  1.0
[/CIF]
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