The material structure described by MgIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent In(1) and eight equivalent In(2) atoms to form MgIn12 cuboctahedra that share corners with four equivalent Mg(1)In12 cuboctahedra, corners with eight equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)In12 cuboctahedra, edges with sixteen equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent Mg(1)In12 cuboctahedra, faces with six equivalent In(1)Mg4In8 cuboctahedra, and faces with eight equivalent In(2)Mg4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Mg(1) and eight equivalent In(2) atoms to form distorted InMg4In8 cuboctahedra that share corners with four equivalent In(1)Mg4In8 cuboctahedra, corners with eight equivalent Mg(1)In12 cuboctahedra, edges with eight equivalent In(1)Mg4In8 cuboctahedra, edges with sixteen equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent In(1)Mg4In8 cuboctahedra, faces with six equivalent Mg(1)In12 cuboctahedra, and faces with eight equivalent In(2)Mg4In8 cuboctahedra. In the second In site, In(2) is bonded to four equivalent Mg(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted InMg4In8 cuboctahedra that share corners with twelve equivalent In(2)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)In12 cuboctahedra, edges with eight equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent Mg(1)In12 cuboctahedra, faces with four equivalent In(1)Mg4In8 cuboctahedra, and faces with ten equivalent In(2)Mg4In8 cuboctahedra. is represented by the CIF card [CIF]
data_MgIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   132.779
_cell_angle_beta   132.779
_cell_angle_gamma   69.002
_symmetry_Int_Tables_number   1
_cell_volume   97.482
_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  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  In  In2  1  0.750  0.250  0.500  1.0
  In  In3  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by MgIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent In(1) and eight equivalent In(2) atoms to form MgIn12 cuboctahedra that share corners with four equivalent Mg(1)In12 cuboctahedra, corners with eight equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)In12 cuboctahedra, edges with sixteen equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent Mg(1)In12 cuboctahedra, faces with six equivalent In(1)Mg4In8 cuboctahedra, and faces with eight equivalent In(2)Mg4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Mg(1) and eight equivalent In(2) atoms to form distorted InMg4In8 cuboctahedra that share corners with four equivalent In(1)Mg4In8 cuboctahedra, corners with eight equivalent Mg(1)In12 cuboctahedra, edges with eight equivalent In(1)Mg4In8 cuboctahedra, edges with sixteen equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent In(1)Mg4In8 cuboctahedra, faces with six equivalent Mg(1)In12 cuboctahedra, and faces with eight equivalent In(2)Mg4In8 cuboctahedra. In the second In site, In(2) is bonded to four equivalent Mg(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted InMg4In8 cuboctahedra that share corners with twelve equivalent In(2)Mg4In8 cuboctahedra, edges with eight equivalent Mg(1)In12 cuboctahedra, edges with eight equivalent In(1)Mg4In8 cuboctahedra, edges with eight equivalent In(2)Mg4In8 cuboctahedra, faces with four equivalent Mg(1)In12 cuboctahedra, faces with four equivalent In(1)Mg4In8 cuboctahedra, and faces with ten equivalent In(2)Mg4In8 cuboctahedra. is represented by the CIF card [CIF]
data_MgIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   132.779
_cell_angle_beta   132.779
_cell_angle_gamma   69.002
_symmetry_Int_Tables_number   1
_cell_volume   97.482
_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  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  In  In2  1  0.750  0.250  0.500  1.0
  In  In3  1  0.250  0.750  0.500  1.0
[/CIF]
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