The crystal structure described by KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Cl(2), three equivalent Cl(1), and four equivalent Cl(3) atoms. Cu(1) is bonded in a 5-coordinate geometry to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Cu(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_KCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.060
_cell_length_b   8.716
_cell_length_c   13.763
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.112
_symmetry_Int_Tables_number   1
_cell_volume   483.289
_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
  K  K0  1  0.217  0.442  0.831  1.0
  K  K1  1  0.783  0.058  0.331  1.0
  K  K2  1  0.783  0.558  0.169  1.0
  K  K3  1  0.217  0.942  0.669  1.0
  Cu  Cu4  1  0.762  0.343  0.550  1.0
  Cu  Cu5  1  0.238  0.157  0.050  1.0
  Cu  Cu6  1  0.238  0.657  0.450  1.0
  Cu  Cu7  1  0.762  0.843  0.950  1.0
  Cl  Cl8  1  0.676  0.320  0.992  1.0
  Cl  Cl9  1  0.824  0.965  0.099  1.0
  Cl  Cl10  1  0.824  0.465  0.401  1.0
  Cl  Cl11  1  0.176  0.035  0.901  1.0
  Cl  Cl12  1  0.726  0.737  0.801  1.0
  Cl  Cl13  1  0.274  0.763  0.301  1.0
  Cl  Cl14  1  0.274  0.263  0.199  1.0
  Cl  Cl15  1  0.324  0.180  0.492  1.0
  Cl  Cl16  1  0.324  0.680  0.008  1.0
  Cl  Cl17  1  0.676  0.820  0.508  1.0
  Cl  Cl18  1  0.726  0.237  0.699  1.0
  Cl  Cl19  1  0.176  0.535  0.599  1.0
[/CIF]
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The crystal structure described by KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to two equivalent Cl(2), three equivalent Cl(1), and four equivalent Cl(3) atoms. Cu(1) is bonded in a 5-coordinate geometry to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Cu(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_KCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.060
_cell_length_b   8.716
_cell_length_c   13.763
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.112
_symmetry_Int_Tables_number   1
_cell_volume   483.289
_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
  K  K0  1  0.217  0.442  0.831  1.0
  K  K1  1  0.783  0.058  0.331  1.0
  K  K2  1  0.783  0.558  0.169  1.0
  K  K3  1  0.217  0.942  0.669  1.0
  Cu  Cu4  1  0.762  0.343  0.550  1.0
  Cu  Cu5  1  0.238  0.157  0.050  1.0
  Cu  Cu6  1  0.238  0.657  0.450  1.0
  Cu  Cu7  1  0.762  0.843  0.950  1.0
  Cl  Cl8  1  0.676  0.320  0.992  1.0
  Cl  Cl9  1  0.824  0.965  0.099  1.0
  Cl  Cl10  1  0.824  0.465  0.401  1.0
  Cl  Cl11  1  0.176  0.035  0.901  1.0
  Cl  Cl12  1  0.726  0.737  0.801  1.0
  Cl  Cl13  1  0.274  0.763  0.301  1.0
  Cl  Cl14  1  0.274  0.263  0.199  1.0
  Cl  Cl15  1  0.324  0.180  0.492  1.0
  Cl  Cl16  1  0.324  0.680  0.008  1.0
  Cl  Cl17  1  0.676  0.820  0.508  1.0
  Cl  Cl18  1  0.726  0.237  0.699  1.0
  Cl  Cl19  1  0.176  0.535  0.599  1.0
[/CIF]
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