The material structure described by CsCu2Cl2I crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent I(1), one Cl(1), and one Cl(2) atom. I(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent Cs(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing ClCs3Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu2ICl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   7.647
_cell_length_c   8.760
_cell_angle_alpha   69.062
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.751
_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  0.750  0.330  0.364  1.0
  Cs  Cs1  1  0.250  0.670  0.636  1.0
  Cu  Cu2  1  0.495  0.113  0.854  1.0
  Cu  Cu3  1  0.005  0.113  0.854  1.0
  Cu  Cu4  1  0.995  0.887  0.146  1.0
  Cu  Cu5  1  0.505  0.887  0.146  1.0
  I  I6  1  0.250  0.198  0.080  1.0
  I  I7  1  0.750  0.802  0.920  1.0
  Cl  Cl8  1  0.250  0.135  0.628  1.0
  Cl  Cl9  1  0.250  0.624  0.253  1.0
  Cl  Cl10  1  0.750  0.865  0.372  1.0
  Cl  Cl11  1  0.750  0.376  0.747  1.0
[/CIF]
.
The material structure described by CsCu2Cl2I crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent I(1), one Cl(1), and one Cl(2) atom. I(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent Cs(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing ClCs3Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu2ICl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   7.647
_cell_length_c   8.760
_cell_angle_alpha   69.062
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.751
_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  0.750  0.330  0.364  1.0
  Cs  Cs1  1  0.250  0.670  0.636  1.0
  Cu  Cu2  1  0.495  0.113  0.854  1.0
  Cu  Cu3  1  0.005  0.113  0.854  1.0
  Cu  Cu4  1  0.995  0.887  0.146  1.0
  Cu  Cu5  1  0.505  0.887  0.146  1.0
  I  I6  1  0.250  0.198  0.080  1.0
  I  I7  1  0.750  0.802  0.920  1.0
  Cl  Cl8  1  0.250  0.135  0.628  1.0
  Cl  Cl9  1  0.250  0.624  0.253  1.0
  Cl  Cl10  1  0.750  0.865  0.372  1.0
  Cl  Cl11  1  0.750  0.376  0.747  1.0
[/CIF]
.