The material structure described by CsIn3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent In(3), and eight equivalent In(2) atoms. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent In(1), four equivalent In(3), and six equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(2) and four equivalent In(2) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one In(1), one In(2), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), three equivalent In(2), and three equivalent In(3) atoms. is represented by the CIF file [CIF]
data_CsIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.143
_cell_length_c   9.851
_cell_angle_alpha   111.257
_cell_angle_beta   111.257
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.578
_cell_formula_units_Z   3
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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.627  0.127  0.255  1.0
  Cs  Cs2  1  0.873  0.373  0.745  1.0
  In  In3  1  0.500  0.500  0.000  1.0
  In  In4  1  0.306  0.609  0.218  1.0
  In  In5  1  0.391  0.694  0.782  1.0
  In  In6  1  0.391  0.088  0.782  1.0
  In  In7  1  0.912  0.609  0.218  1.0
  In  In8  1  0.572  0.779  0.559  1.0
  In  In9  1  0.221  0.428  0.441  1.0
  In  In10  1  0.221  0.014  0.441  1.0
  In  In11  1  0.986  0.779  0.559  1.0
[/CIF]
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The material structure described by CsIn3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent In(3), and eight equivalent In(2) atoms. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent In(1), four equivalent In(3), and six equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(2) and four equivalent In(2) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one In(1), one In(2), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), three equivalent In(2), and three equivalent In(3) atoms. is represented by the CIF file [CIF]
data_CsIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.143
_cell_length_c   9.851
_cell_angle_alpha   111.257
_cell_angle_beta   111.257
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.578
_cell_formula_units_Z   3
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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.627  0.127  0.255  1.0
  Cs  Cs2  1  0.873  0.373  0.745  1.0
  In  In3  1  0.500  0.500  0.000  1.0
  In  In4  1  0.306  0.609  0.218  1.0
  In  In5  1  0.391  0.694  0.782  1.0
  In  In6  1  0.391  0.088  0.782  1.0
  In  In7  1  0.912  0.609  0.218  1.0
  In  In8  1  0.572  0.779  0.559  1.0
  In  In9  1  0.221  0.428  0.441  1.0
  In  In10  1  0.221  0.014  0.441  1.0
  In  In11  1  0.986  0.779  0.559  1.0
[/CIF]
.