The compound described by CuI is Moissanite-4H-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one I(1) and three equivalent I(3) atoms to form corner-sharing CuI4 tetrahedra. In the second Cu site, Cu(2) is bonded to one I(2) and three equivalent I(4) atoms to form corner-sharing CuI4 tetrahedra. In the third Cu site, Cu(3) is bonded to one I(3) and three equivalent I(2) atoms to form corner-sharing CuI4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one I(4) and three equivalent I(1) atoms to form corner-sharing CuI4 tetrahedra. There are four inequivalent I sites. In the first I site, I(1) is bonded to one Cu(1) and three equivalent Cu(4) atoms to form corner-sharing ICu4 tetrahedra. In the second I site, I(2) is bonded to one Cu(2) and three equivalent Cu(3) atoms to form corner-sharing ICu4 tetrahedra. In the third I site, I(3) is bonded to one Cu(3) and three equivalent Cu(1) atoms to form corner-sharing ICu4 tetrahedra. In the fourth I site, I(4) is bonded to one Cu(4) and three equivalent Cu(2) atoms to form corner-sharing ICu4 tetrahedra. is represented by the CIF file [CIF]
data_CuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.153
_cell_length_b   14.153
_cell_length_c   14.153
_cell_angle_alpha   17.260
_cell_angle_beta   17.260
_cell_angle_gamma   17.260
_symmetry_Int_Tables_number   1
_cell_volume   217.782
_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  0.730  0.730  0.730  1.0
  Cu  Cu1  1  0.562  0.562  0.562  1.0
  Cu  Cu2  1  0.313  0.313  0.313  1.0
  Cu  Cu3  1  0.146  0.146  0.146  1.0
  I  I4  1  0.792  0.792  0.792  1.0
  I  I5  1  0.625  0.625  0.625  1.0
  I  I6  1  0.375  0.375  0.375  1.0
  I  I7  1  0.208  0.208  0.208  1.0
[/CIF]
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The compound described by CuI is Moissanite-4H-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one I(1) and three equivalent I(3) atoms to form corner-sharing CuI4 tetrahedra. In the second Cu site, Cu(2) is bonded to one I(2) and three equivalent I(4) atoms to form corner-sharing CuI4 tetrahedra. In the third Cu site, Cu(3) is bonded to one I(3) and three equivalent I(2) atoms to form corner-sharing CuI4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one I(4) and three equivalent I(1) atoms to form corner-sharing CuI4 tetrahedra. There are four inequivalent I sites. In the first I site, I(1) is bonded to one Cu(1) and three equivalent Cu(4) atoms to form corner-sharing ICu4 tetrahedra. In the second I site, I(2) is bonded to one Cu(2) and three equivalent Cu(3) atoms to form corner-sharing ICu4 tetrahedra. In the third I site, I(3) is bonded to one Cu(3) and three equivalent Cu(1) atoms to form corner-sharing ICu4 tetrahedra. In the fourth I site, I(4) is bonded to one Cu(4) and three equivalent Cu(2) atoms to form corner-sharing ICu4 tetrahedra. is represented by the CIF file [CIF]
data_CuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.153
_cell_length_b   14.153
_cell_length_c   14.153
_cell_angle_alpha   17.260
_cell_angle_beta   17.260
_cell_angle_gamma   17.260
_symmetry_Int_Tables_number   1
_cell_volume   217.782
_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  0.730  0.730  0.730  1.0
  Cu  Cu1  1  0.562  0.562  0.562  1.0
  Cu  Cu2  1  0.313  0.313  0.313  1.0
  Cu  Cu3  1  0.146  0.146  0.146  1.0
  I  I4  1  0.792  0.792  0.792  1.0
  I  I5  1  0.625  0.625  0.625  1.0
  I  I6  1  0.375  0.375  0.375  1.0
  I  I7  1  0.208  0.208  0.208  1.0
[/CIF]
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