The compound described by Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(2) and eight equivalent Se(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. In the second Hg site, Hg(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Se(1) atoms. Se(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.342
_cell_length_b   10.342
_cell_length_c   10.342
_cell_angle_alpha   142.241
_cell_angle_beta   106.168
_cell_angle_gamma   86.041
_symmetry_Int_Tables_number   1
_cell_volume   628.728
_cell_formula_units_Z   2
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  0.620  0.232  0.852  1.0
  Cs  Cs1  1  0.380  0.768  0.148  1.0
  Cs  Cs2  1  0.120  0.268  0.387  1.0
  Cs  Cs3  1  0.880  0.732  0.613  1.0
  Hg  Hg4  1  0.750  0.750  0.000  1.0
  Hg  Hg5  1  0.250  0.250  0.000  1.0
  Hg  Hg6  1  0.083  0.750  0.333  1.0
  Hg  Hg7  1  0.417  0.750  0.667  1.0
  Hg  Hg8  1  0.917  0.250  0.667  1.0
  Hg  Hg9  1  0.583  0.250  0.333  1.0
  Se  Se10  1  0.991  0.638  0.914  1.0
  Se  Se11  1  0.725  0.077  0.086  1.0
  Se  Se12  1  0.775  0.862  0.352  1.0
  Se  Se13  1  0.509  0.423  0.648  1.0
  Se  Se14  1  0.009  0.362  0.086  1.0
  Se  Se15  1  0.275  0.923  0.914  1.0
  Se  Se16  1  0.225  0.138  0.648  1.0
  Se  Se17  1  0.491  0.577  0.352  1.0
[/CIF]
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The compound described by Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Hg(2) and eight equivalent Se(1) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. In the second Hg site, Hg(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Se(1) atoms. Se(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Hg(1), and one Hg(2) atom. is represented by the CIF card [CIF]
data_Cs2Hg3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.342
_cell_length_b   10.342
_cell_length_c   10.342
_cell_angle_alpha   142.241
_cell_angle_beta   106.168
_cell_angle_gamma   86.041
_symmetry_Int_Tables_number   1
_cell_volume   628.728
_cell_formula_units_Z   2
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  0.620  0.232  0.852  1.0
  Cs  Cs1  1  0.380  0.768  0.148  1.0
  Cs  Cs2  1  0.120  0.268  0.387  1.0
  Cs  Cs3  1  0.880  0.732  0.613  1.0
  Hg  Hg4  1  0.750  0.750  0.000  1.0
  Hg  Hg5  1  0.250  0.250  0.000  1.0
  Hg  Hg6  1  0.083  0.750  0.333  1.0
  Hg  Hg7  1  0.417  0.750  0.667  1.0
  Hg  Hg8  1  0.917  0.250  0.667  1.0
  Hg  Hg9  1  0.583  0.250  0.333  1.0
  Se  Se10  1  0.991  0.638  0.914  1.0
  Se  Se11  1  0.725  0.077  0.086  1.0
  Se  Se12  1  0.775  0.862  0.352  1.0
  Se  Se13  1  0.509  0.423  0.648  1.0
  Se  Se14  1  0.009  0.362  0.086  1.0
  Se  Se15  1  0.275  0.923  0.914  1.0
  Se  Se16  1  0.225  0.138  0.648  1.0
  Se  Se17  1  0.491  0.577  0.352  1.0
[/CIF]
.