The material described by BaMgIn3 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), four equivalent In(2), and eight equivalent In(1) atoms. Mg(1) is bonded to four equivalent Ba(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted MgBa4In8 tetrahedra that share corners with four equivalent In(2)Ba4Mg4In4 cuboctahedra, corners with twelve equivalent Mg(1)Ba4In8 tetrahedra, edges with two equivalent In(2)Ba4Mg4In4 cuboctahedra, faces with four equivalent In(2)Ba4Mg4In4 cuboctahedra, and faces with four equivalent Mg(1)Ba4In8 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), one In(1), and two equivalent In(2) atoms. In the second In site, In(2) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent In(1) atoms to form InBa4Mg4In4 cuboctahedra that share corners with twelve equivalent In(2)Ba4Mg4In4 cuboctahedra, corners with four equivalent Mg(1)Ba4In8 tetrahedra, edges with two equivalent Mg(1)Ba4In8 tetrahedra, faces with four equivalent In(2)Ba4Mg4In4 cuboctahedra, and faces with four equivalent Mg(1)Ba4In8 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   7.183
_cell_length_c   7.183
_cell_angle_alpha   140.583
_cell_angle_beta   140.583
_cell_angle_gamma   56.969
_symmetry_Int_Tables_number   1
_cell_volume   148.161
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.750  0.250  0.500  1.0
  In  In2  1  0.386  0.386  0.000  1.0
  In  In3  1  0.614  0.614  0.000  1.0
  In  In4  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by BaMgIn3 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), four equivalent In(2), and eight equivalent In(1) atoms. Mg(1) is bonded to four equivalent Ba(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted MgBa4In8 tetrahedra that share corners with four equivalent In(2)Ba4Mg4In4 cuboctahedra, corners with twelve equivalent Mg(1)Ba4In8 tetrahedra, edges with two equivalent In(2)Ba4Mg4In4 cuboctahedra, faces with four equivalent In(2)Ba4Mg4In4 cuboctahedra, and faces with four equivalent Mg(1)Ba4In8 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), one In(1), and two equivalent In(2) atoms. In the second In site, In(2) is bonded to four equivalent Ba(1), four equivalent Mg(1), and four equivalent In(1) atoms to form InBa4Mg4In4 cuboctahedra that share corners with twelve equivalent In(2)Ba4Mg4In4 cuboctahedra, corners with four equivalent Mg(1)Ba4In8 tetrahedra, edges with two equivalent Mg(1)Ba4In8 tetrahedra, faces with four equivalent In(2)Ba4Mg4In4 cuboctahedra, and faces with four equivalent Mg(1)Ba4In8 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   7.183
_cell_length_c   7.183
_cell_angle_alpha   140.583
_cell_angle_beta   140.583
_cell_angle_gamma   56.969
_symmetry_Int_Tables_number   1
_cell_volume   148.161
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.750  0.250  0.500  1.0
  In  In2  1  0.386  0.386  0.000  1.0
  In  In3  1  0.614  0.614  0.000  1.0
  In  In4  1  0.250  0.750  0.500  1.0
[/CIF]
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