The material structure described by ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form ZrIn12 cuboctahedra that share corners with four equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with sixteen equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(1)Zr4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Zr(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with ten equivalent In(1)Zr4In8 cuboctahedra. In the second In site, In(2) is bonded in a square co-planar geometry to four equivalent Zr(1) and eight equivalent In(1) atoms. is represented by the CIF file [CIF]
data_ZrIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.263
_cell_length_b   4.263
_cell_length_c   5.783
_cell_angle_alpha   111.629
_cell_angle_beta   111.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.688
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  In  In2  1  0.250  0.750  0.500  1.0
  In  In3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form ZrIn12 cuboctahedra that share corners with four equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with sixteen equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(1)Zr4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Zr(1), four equivalent In(1), and four equivalent In(2) atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with ten equivalent In(1)Zr4In8 cuboctahedra. In the second In site, In(2) is bonded in a square co-planar geometry to four equivalent Zr(1) and eight equivalent In(1) atoms. is represented by the CIF file [CIF]
data_ZrIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.263
_cell_length_b   4.263
_cell_length_c   5.783
_cell_angle_alpha   111.629
_cell_angle_beta   111.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.688
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  In  In2  1  0.250  0.750  0.500  1.0
  In  In3  1  0.500  0.500  0.000  1.0
[/CIF]
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