The crystal structure described by ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Ga(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form ZrGa12 cuboctahedra that share corners with eight equivalent Zr(1)Ga12 cuboctahedra, edges with four equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra, and faces with five equivalent Zr(1)Ga12 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(1) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(3) atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(1)Zr4Ga8 cuboctahedra, corners with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with two equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Zr4Ga8 cuboctahedra. In the third Ga site, Ga(2) is bonded to four equivalent Zr(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Zr4Ga8 cuboctahedra, corners with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with two equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(2)Zr4Ga8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   9.177
_cell_angle_alpha   102.389
_cell_angle_beta   102.389
_cell_angle_gamma   90.021
_symmetry_Int_Tables_number   1
_cell_volume   136.445
_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
  Zr  Zr0  1  0.882  0.882  0.763  1.0
  Zr  Zr1  1  0.118  0.118  0.237  1.0
  Ga  Ga2  1  0.500  1.000  0.000  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.250  0.750  0.500  1.0
  Ga  Ga5  1  0.750  0.250  0.500  1.0
  Ga  Ga6  1  0.624  0.624  0.248  1.0
  Ga  Ga7  1  0.376  0.376  0.752  1.0
[/CIF]
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The crystal structure described by ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent Ga(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form ZrGa12 cuboctahedra that share corners with eight equivalent Zr(1)Ga12 cuboctahedra, edges with four equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra, and faces with five equivalent Zr(1)Ga12 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(1) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(3) atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(1)Zr4Ga8 cuboctahedra, corners with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with two equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Zr4Ga8 cuboctahedra. In the third Ga site, Ga(2) is bonded to four equivalent Zr(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Zr4Ga8 cuboctahedra, corners with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with two equivalent Ga(1)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(2)Zr4Ga8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   9.177
_cell_angle_alpha   102.389
_cell_angle_beta   102.389
_cell_angle_gamma   90.021
_symmetry_Int_Tables_number   1
_cell_volume   136.445
_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
  Zr  Zr0  1  0.882  0.882  0.763  1.0
  Zr  Zr1  1  0.118  0.118  0.237  1.0
  Ga  Ga2  1  0.500  1.000  0.000  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.250  0.750  0.500  1.0
  Ga  Ga5  1  0.750  0.250  0.500  1.0
  Ga  Ga6  1  0.624  0.624  0.248  1.0
  Ga  Ga7  1  0.376  0.376  0.752  1.0
[/CIF]
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