The material described by Hg4BiSe2Cl5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one Hg(2) and one Se(1) atom. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to one Hg(1) and one Se(2) atom. In the third Hg site, Hg(3) is bonded in a linear geometry to one Se(1) and one Se(2) atom. In the fourth Hg site, Hg(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Cl(1) atom. Bi(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(5) atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(3), and one Hg(4) atom. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Hg(2), one Hg(3), and one Hg(4) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Bi(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Bi(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Bi(1) atom. In the fourth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the fifth Cl site, Cl(1) is bonded in a water-like geometry to one Hg(4) and one Bi(1) atom. is represented by the CIF file [CIF]
data_Hg4BiSe2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.683
_cell_length_b   9.729
_cell_length_c   16.977
_cell_angle_alpha   59.351
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1517.931
_cell_formula_units_Z   4
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
  Hg  Hg0  1  0.749  0.856  0.047  1.0
  Hg  Hg1  1  0.751  0.856  0.547  1.0
  Hg  Hg2  1  0.251  0.144  0.953  1.0
  Hg  Hg3  1  0.249  0.144  0.453  1.0
  Hg  Hg4  1  0.749  0.171  0.950  1.0
  Hg  Hg5  1  0.751  0.171  0.450  1.0
  Hg  Hg6  1  0.251  0.829  0.050  1.0
  Hg  Hg7  1  0.249  0.829  0.550  1.0
  Hg  Hg8  1  0.746  0.515  0.992  1.0
  Hg  Hg9  1  0.754  0.515  0.492  1.0
  Hg  Hg10  1  0.254  0.485  0.008  1.0
  Hg  Hg11  1  0.246  0.485  0.508  1.0
  Hg  Hg12  1  0.506  0.511  0.647  1.0
  Hg  Hg13  1  0.994  0.511  0.147  1.0
  Hg  Hg14  1  0.494  0.489  0.353  1.0
  Hg  Hg15  1  0.006  0.489  0.853  1.0
  Bi  Bi16  1  0.000  0.018  0.735  1.0
  Bi  Bi17  1  0.500  0.018  0.235  1.0
  Bi  Bi18  1  1.000  0.982  0.265  1.0
  Bi  Bi19  1  0.500  0.982  0.765  1.0
  Se  Se20  1  0.757  0.544  0.132  1.0
  Se  Se21  1  0.743  0.544  0.632  1.0
  Se  Se22  1  0.243  0.456  0.868  1.0
  Se  Se23  1  0.257  0.456  0.368  1.0
  Se  Se24  1  0.733  0.482  0.353  1.0
  Se  Se25  1  0.767  0.482  0.853  1.0
  Se  Se26  1  0.267  0.518  0.647  1.0
  Se  Se27  1  0.233  0.518  0.147  1.0
  Cl  Cl28  1  0.502  0.198  0.827  1.0
  Cl  Cl29  1  0.998  0.198  0.327  1.0
  Cl  Cl30  1  0.498  0.802  0.173  1.0
  Cl  Cl31  1  0.002  0.802  0.673  1.0
  Cl  Cl32  1  0.501  0.788  0.697  1.0
  Cl  Cl33  1  0.999  0.788  0.197  1.0
  Cl  Cl34  1  0.499  0.212  0.303  1.0
  Cl  Cl35  1  0.001  0.212  0.803  1.0
  Cl  Cl36  1  0.537  0.237  0.592  1.0
  Cl  Cl37  1  0.963  0.237  0.092  1.0
  Cl  Cl38  1  0.463  0.763  0.408  1.0
  Cl  Cl39  1  0.037  0.763  0.908  1.0
  Cl  Cl40  1  0.973  0.265  0.560  1.0
  Cl  Cl41  1  0.527  0.265  0.060  1.0
  Cl  Cl42  1  0.027  0.735  0.440  1.0
  Cl  Cl43  1  0.473  0.735  0.940  1.0
  Cl  Cl44  1  0.743  0.936  0.797  1.0
  Cl  Cl45  1  0.757  0.936  0.297  1.0
  Cl  Cl46  1  0.257  0.064  0.203  1.0
  Cl  Cl47  1  0.243  0.064  0.703  1.0
[/CIF]
.
The material described by Hg4BiSe2Cl5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one Hg(2) and one Se(1) atom. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to one Hg(1) and one Se(2) atom. In the third Hg site, Hg(3) is bonded in a linear geometry to one Se(1) and one Se(2) atom. In the fourth Hg site, Hg(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Cl(1) atom. Bi(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(5) atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(3), and one Hg(4) atom. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Hg(2), one Hg(3), and one Hg(4) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Bi(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Bi(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Bi(1) atom. In the fourth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the fifth Cl site, Cl(1) is bonded in a water-like geometry to one Hg(4) and one Bi(1) atom. is represented by the CIF file [CIF]
data_Hg4BiSe2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.683
_cell_length_b   9.729
_cell_length_c   16.977
_cell_angle_alpha   59.351
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1517.931
_cell_formula_units_Z   4
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
  Hg  Hg0  1  0.749  0.856  0.047  1.0
  Hg  Hg1  1  0.751  0.856  0.547  1.0
  Hg  Hg2  1  0.251  0.144  0.953  1.0
  Hg  Hg3  1  0.249  0.144  0.453  1.0
  Hg  Hg4  1  0.749  0.171  0.950  1.0
  Hg  Hg5  1  0.751  0.171  0.450  1.0
  Hg  Hg6  1  0.251  0.829  0.050  1.0
  Hg  Hg7  1  0.249  0.829  0.550  1.0
  Hg  Hg8  1  0.746  0.515  0.992  1.0
  Hg  Hg9  1  0.754  0.515  0.492  1.0
  Hg  Hg10  1  0.254  0.485  0.008  1.0
  Hg  Hg11  1  0.246  0.485  0.508  1.0
  Hg  Hg12  1  0.506  0.511  0.647  1.0
  Hg  Hg13  1  0.994  0.511  0.147  1.0
  Hg  Hg14  1  0.494  0.489  0.353  1.0
  Hg  Hg15  1  0.006  0.489  0.853  1.0
  Bi  Bi16  1  0.000  0.018  0.735  1.0
  Bi  Bi17  1  0.500  0.018  0.235  1.0
  Bi  Bi18  1  1.000  0.982  0.265  1.0
  Bi  Bi19  1  0.500  0.982  0.765  1.0
  Se  Se20  1  0.757  0.544  0.132  1.0
  Se  Se21  1  0.743  0.544  0.632  1.0
  Se  Se22  1  0.243  0.456  0.868  1.0
  Se  Se23  1  0.257  0.456  0.368  1.0
  Se  Se24  1  0.733  0.482  0.353  1.0
  Se  Se25  1  0.767  0.482  0.853  1.0
  Se  Se26  1  0.267  0.518  0.647  1.0
  Se  Se27  1  0.233  0.518  0.147  1.0
  Cl  Cl28  1  0.502  0.198  0.827  1.0
  Cl  Cl29  1  0.998  0.198  0.327  1.0
  Cl  Cl30  1  0.498  0.802  0.173  1.0
  Cl  Cl31  1  0.002  0.802  0.673  1.0
  Cl  Cl32  1  0.501  0.788  0.697  1.0
  Cl  Cl33  1  0.999  0.788  0.197  1.0
  Cl  Cl34  1  0.499  0.212  0.303  1.0
  Cl  Cl35  1  0.001  0.212  0.803  1.0
  Cl  Cl36  1  0.537  0.237  0.592  1.0
  Cl  Cl37  1  0.963  0.237  0.092  1.0
  Cl  Cl38  1  0.463  0.763  0.408  1.0
  Cl  Cl39  1  0.037  0.763  0.908  1.0
  Cl  Cl40  1  0.973  0.265  0.560  1.0
  Cl  Cl41  1  0.527  0.265  0.060  1.0
  Cl  Cl42  1  0.027  0.735  0.440  1.0
  Cl  Cl43  1  0.473  0.735  0.940  1.0
  Cl  Cl44  1  0.743  0.936  0.797  1.0
  Cl  Cl45  1  0.757  0.936  0.297  1.0
  Cl  Cl46  1  0.257  0.064  0.203  1.0
  Cl  Cl47  1  0.243  0.064  0.703  1.0
[/CIF]
.