The material described by Mg3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Ga(1) atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ga4 cuboctahedra, corners with eight equivalent Ga(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ga4 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga4 cuboctahedra, faces with six equivalent Ga(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ga4 cuboctahedra. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Ga(1) atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with twelve equivalent Mg(2)Mg8Ga4 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga4 cuboctahedra, faces with four equivalent Ga(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(2)Mg8Ga4 cuboctahedra. Ga(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form GaMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ga4 cuboctahedra, faces with four equivalent Ga(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg8Ga4 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ga4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   5.267
_cell_angle_alpha   131.397
_cell_angle_beta   131.397
_cell_angle_gamma   71.184
_symmetry_Int_Tables_number   1
_cell_volume   80.491
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.750  0.250  0.500  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Mg3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Ga(1) atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ga4 cuboctahedra, corners with eight equivalent Ga(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ga4 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga4 cuboctahedra, faces with six equivalent Ga(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ga4 cuboctahedra. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Ga(1) atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with twelve equivalent Mg(2)Mg8Ga4 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga4 cuboctahedra, faces with four equivalent Ga(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(2)Mg8Ga4 cuboctahedra. Ga(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form GaMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga4 cuboctahedra, edges with eight equivalent Ga(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ga4 cuboctahedra, faces with four equivalent Ga(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg8Ga4 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ga4 cuboctahedra. is represented by the CIF file [CIF]
data_Mg3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   5.267
_cell_angle_alpha   131.397
_cell_angle_beta   131.397
_cell_angle_gamma   71.184
_symmetry_Int_Tables_number   1
_cell_volume   80.491
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.750  0.250  0.500  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.000  0.000  0.000  1.0
[/CIF]
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