The compound described by Hg3Te2BrI crystallizes in the monoclinic C2 space group. There are seven inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to one Te(2), one Te(3), one I(1), and one Br(1) atom. In the second Hg site, Hg(2) is bonded in a rectangular see-saw-like geometry to two equivalent Te(3) and two equivalent Br(2) atoms. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to one Te(1), one Te(2), one I(2), and one Br(2) atom. In the fourth Hg site, Hg(4) is bonded in a distorted rectangular see-saw-like geometry to one Te(3), one Te(4), and two equivalent I(1) atoms. In the fifth Hg site, Hg(5) is bonded in a rectangular see-saw-like geometry to two equivalent Te(4) and two equivalent I(2) atoms. In the sixth Hg site, Hg(6) is bonded in a 4-coordinate geometry to one Te(1), one Te(4), one I(1), and one Br(1) atom. In the seventh Hg site, Hg(7) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), one I(1), and one Br(1) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Hg(3), one Hg(6), and one Hg(7) atom. In the second Te site, Te(2) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(3), and one Hg(7) atom. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one Hg(4), one Hg(5), and one Hg(6) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Hg(1), one Hg(6), one Hg(7), and two equivalent Hg(4) atoms. In the second I site, I(2) is bonded in an L-shaped geometry to one Hg(3) and one Hg(5) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal planar geometry to one Hg(1), one Hg(6), and one Hg(7) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hg(2) and one Hg(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3Te2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.720
_cell_length_b   10.720
_cell_length_c   10.808
_cell_angle_alpha   89.980
_cell_angle_beta   89.980
_cell_angle_gamma   54.971
_symmetry_Int_Tables_number   1
_cell_volume   1016.973
_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  0.585  0.164  0.207  1.0
  Hg  Hg1  1  0.702  0.298  0.500  1.0
  Hg  Hg2  1  0.983  0.526  0.501  1.0
  Hg  Hg3  1  0.972  0.988  0.777  1.0
  Hg  Hg4  1  0.012  0.028  0.223  1.0
  Hg  Hg5  1  0.241  0.759  0.500  1.0
  Hg  Hg6  1  0.407  0.841  0.802  1.0
  Hg  Hg7  1  0.836  0.415  0.793  1.0
  Hg  Hg8  1  0.725  0.733  0.209  1.0
  Hg  Hg9  1  0.474  0.017  0.499  1.0
  Hg  Hg10  1  0.159  0.593  0.198  1.0
  Hg  Hg11  1  0.267  0.275  0.791  1.0
  Te  Te12  1  0.002  0.466  0.252  1.0
  Te  Te13  1  0.455  0.009  0.246  1.0
  Te  Te14  1  0.700  0.266  0.752  1.0
  Te  Te15  1  0.991  0.545  0.754  1.0
  Te  Te16  1  0.534  0.998  0.748  1.0
  Te  Te17  1  0.250  0.714  0.751  1.0
  Te  Te18  1  0.734  0.300  0.248  1.0
  Te  Te19  1  0.286  0.750  0.249  1.0
  I  I20  1  0.870  0.884  0.025  1.0
  I  I21  1  0.119  0.124  0.523  1.0
  I  I22  1  0.876  0.881  0.477  1.0
  I  I23  1  0.116  0.130  0.975  1.0
  Br  Br24  1  0.369  0.381  0.009  1.0
  Br  Br25  1  0.630  0.627  0.522  1.0
  Br  Br26  1  0.373  0.370  0.478  1.0
  Br  Br27  1  0.619  0.631  0.991  1.0
[/CIF]
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The compound described by Hg3Te2BrI crystallizes in the monoclinic C2 space group. There are seven inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to one Te(2), one Te(3), one I(1), and one Br(1) atom. In the second Hg site, Hg(2) is bonded in a rectangular see-saw-like geometry to two equivalent Te(3) and two equivalent Br(2) atoms. In the third Hg site, Hg(3) is bonded in a distorted rectangular see-saw-like geometry to one Te(1), one Te(2), one I(2), and one Br(2) atom. In the fourth Hg site, Hg(4) is bonded in a distorted rectangular see-saw-like geometry to one Te(3), one Te(4), and two equivalent I(1) atoms. In the fifth Hg site, Hg(5) is bonded in a rectangular see-saw-like geometry to two equivalent Te(4) and two equivalent I(2) atoms. In the sixth Hg site, Hg(6) is bonded in a 4-coordinate geometry to one Te(1), one Te(4), one I(1), and one Br(1) atom. In the seventh Hg site, Hg(7) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), one I(1), and one Br(1) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Hg(3), one Hg(6), and one Hg(7) atom. In the second Te site, Te(2) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(3), and one Hg(7) atom. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one Hg(4), one Hg(5), and one Hg(6) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Hg(1), one Hg(6), one Hg(7), and two equivalent Hg(4) atoms. In the second I site, I(2) is bonded in an L-shaped geometry to one Hg(3) and one Hg(5) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal planar geometry to one Hg(1), one Hg(6), and one Hg(7) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hg(2) and one Hg(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3Te2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.720
_cell_length_b   10.720
_cell_length_c   10.808
_cell_angle_alpha   89.980
_cell_angle_beta   89.980
_cell_angle_gamma   54.971
_symmetry_Int_Tables_number   1
_cell_volume   1016.973
_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  0.585  0.164  0.207  1.0
  Hg  Hg1  1  0.702  0.298  0.500  1.0
  Hg  Hg2  1  0.983  0.526  0.501  1.0
  Hg  Hg3  1  0.972  0.988  0.777  1.0
  Hg  Hg4  1  0.012  0.028  0.223  1.0
  Hg  Hg5  1  0.241  0.759  0.500  1.0
  Hg  Hg6  1  0.407  0.841  0.802  1.0
  Hg  Hg7  1  0.836  0.415  0.793  1.0
  Hg  Hg8  1  0.725  0.733  0.209  1.0
  Hg  Hg9  1  0.474  0.017  0.499  1.0
  Hg  Hg10  1  0.159  0.593  0.198  1.0
  Hg  Hg11  1  0.267  0.275  0.791  1.0
  Te  Te12  1  0.002  0.466  0.252  1.0
  Te  Te13  1  0.455  0.009  0.246  1.0
  Te  Te14  1  0.700  0.266  0.752  1.0
  Te  Te15  1  0.991  0.545  0.754  1.0
  Te  Te16  1  0.534  0.998  0.748  1.0
  Te  Te17  1  0.250  0.714  0.751  1.0
  Te  Te18  1  0.734  0.300  0.248  1.0
  Te  Te19  1  0.286  0.750  0.249  1.0
  I  I20  1  0.870  0.884  0.025  1.0
  I  I21  1  0.119  0.124  0.523  1.0
  I  I22  1  0.876  0.881  0.477  1.0
  I  I23  1  0.116  0.130  0.975  1.0
  Br  Br24  1  0.369  0.381  0.009  1.0
  Br  Br25  1  0.630  0.627  0.522  1.0
  Br  Br26  1  0.373  0.370  0.478  1.0
  Br  Br27  1  0.619  0.631  0.991  1.0
[/CIF]
.