The compound described by HgIn2Se4 crystallizes in the tetragonal I-4 space group. Hg(1) is bonded to four equivalent Se(1) atoms to form HgSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Hg(1)Se4 tetrahedra and corners with four equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Hg(1)Se4 tetrahedra and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(1), one In(1), and one In(2) atom. is represented by the CIF card [CIF]
data_In2HgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   7.201
_cell_angle_alpha   114.349
_cell_angle_beta   114.349
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.274
_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
  In  In0  1  0.250  0.750  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.863  0.900  0.275  1.0
  Se  Se4  1  0.625  0.137  0.725  1.0
  Se  Se5  1  0.100  0.588  0.725  1.0
  Se  Se6  1  0.412  0.375  0.275  1.0
[/CIF]
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The compound described by HgIn2Se4 crystallizes in the tetragonal I-4 space group. Hg(1) is bonded to four equivalent Se(1) atoms to form HgSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Hg(1)Se4 tetrahedra and corners with four equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Hg(1)Se4 tetrahedra and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(1), one In(1), and one In(2) atom. is represented by the CIF card [CIF]
data_In2HgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   7.201
_cell_angle_alpha   114.349
_cell_angle_beta   114.349
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.274
_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
  In  In0  1  0.250  0.750  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.863  0.900  0.275  1.0
  Se  Se4  1  0.625  0.137  0.725  1.0
  Se  Se5  1  0.100  0.588  0.725  1.0
  Se  Se6  1  0.412  0.375  0.275  1.0
[/CIF]
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