The material described by CuHgSI crystallizes in the orthorhombic Pna2_1 space group. Cu(1) is bonded to two equivalent S(1) and two equivalent I(1) atoms to form corner-sharing CuS2I2 tetrahedra. Hg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. S(1) is bonded to two equivalent Cu(1) and two equivalent Hg(1) atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent I(1)Cu2Hg2 tetrahedra and corners with four equivalent S(1)Cu2Hg2 trigonal pyramids. I(1) is bonded to two equivalent Cu(1) and two equivalent Hg(1) atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent I(1)Cu2Hg2 tetrahedra and corners with eight equivalent S(1)Cu2Hg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CuHgSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.210
_cell_length_c   8.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   434.799
_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
  Cu  Cu0  1  0.296  0.081  0.360  1.0
  Cu  Cu1  1  0.796  0.919  0.640  1.0
  Cu  Cu2  1  0.796  0.419  0.860  1.0
  Cu  Cu3  1  0.296  0.581  0.140  1.0
  Hg  Hg4  1  0.185  0.032  0.952  1.0
  Hg  Hg5  1  0.685  0.968  0.048  1.0
  Hg  Hg6  1  0.685  0.468  0.452  1.0
  Hg  Hg7  1  0.185  0.532  0.548  1.0
  S  S8  1  0.876  0.113  0.841  1.0
  S  S9  1  0.376  0.887  0.159  1.0
  S  S10  1  0.376  0.387  0.341  1.0
  S  S11  1  0.876  0.613  0.659  1.0
  I  I12  1  0.410  0.914  0.622  1.0
  I  I13  1  0.910  0.086  0.378  1.0
  I  I14  1  0.910  0.586  0.122  1.0
  I  I15  1  0.410  0.414  0.878  1.0
[/CIF]
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The material described by CuHgSI crystallizes in the orthorhombic Pna2_1 space group. Cu(1) is bonded to two equivalent S(1) and two equivalent I(1) atoms to form corner-sharing CuS2I2 tetrahedra. Hg(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent I(1) atoms. S(1) is bonded to two equivalent Cu(1) and two equivalent Hg(1) atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent I(1)Cu2Hg2 tetrahedra and corners with four equivalent S(1)Cu2Hg2 trigonal pyramids. I(1) is bonded to two equivalent Cu(1) and two equivalent Hg(1) atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent I(1)Cu2Hg2 tetrahedra and corners with eight equivalent S(1)Cu2Hg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CuHgSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.210
_cell_length_c   8.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   434.799
_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
  Cu  Cu0  1  0.296  0.081  0.360  1.0
  Cu  Cu1  1  0.796  0.919  0.640  1.0
  Cu  Cu2  1  0.796  0.419  0.860  1.0
  Cu  Cu3  1  0.296  0.581  0.140  1.0
  Hg  Hg4  1  0.185  0.032  0.952  1.0
  Hg  Hg5  1  0.685  0.968  0.048  1.0
  Hg  Hg6  1  0.685  0.468  0.452  1.0
  Hg  Hg7  1  0.185  0.532  0.548  1.0
  S  S8  1  0.876  0.113  0.841  1.0
  S  S9  1  0.376  0.887  0.159  1.0
  S  S10  1  0.376  0.387  0.341  1.0
  S  S11  1  0.876  0.613  0.659  1.0
  I  I12  1  0.410  0.914  0.622  1.0
  I  I13  1  0.910  0.086  0.378  1.0
  I  I14  1  0.910  0.586  0.122  1.0
  I  I15  1  0.410  0.414  0.878  1.0
[/CIF]
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