The crystal structure described by Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(3), one Cl(2), and four equivalent Cl(1) atoms. Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sm(1) atoms to form OSm4 tetrahedra that share corners with twelve equivalent O(3)Ca2Sm2Cu2 octahedra, corners with four equivalent O(2)Sm4 tetrahedra, edges with two equivalent O(3)Ca2Sm2Cu2 octahedra, and edges with four equivalent O(2)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-69°. In the third O site, O(3) is bonded to two equivalent Ca(2), two equivalent Sm(1), and two equivalent Cu(1) atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent O(3)Ca2Sm2Cu2 octahedra, corners with six equivalent O(2)Sm4 tetrahedra, edges with two equivalent O(3)Ca2Sm2Cu2 octahedra,  an edgeedge with one O(2)Sm4 tetrahedra, and faces with four equivalent O(3)Ca2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ca4Sm2Cu3(ClO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.698
_cell_length_b   21.698
_cell_length_c   21.698
_cell_angle_alpha   169.678
_cell_angle_beta   169.678
_cell_angle_gamma   14.617
_symmetry_Int_Tables_number   1
_cell_volume   327.981
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.463  0.463  0.000  1.0
  Ca  Ca1  1  0.537  0.537  0.000  1.0
  Ca  Ca2  1  0.144  0.144  0.000  1.0
  Ca  Ca3  1  0.856  0.856  0.000  1.0
  Sm  Sm4  1  0.222  0.222  0.000  1.0
  Sm  Sm5  1  0.778  0.778  0.000  1.0
  Cu  Cu6  1  0.320  0.320  0.000  1.0
  Cu  Cu7  1  0.680  0.680  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.385  0.385  0.000  1.0
  Cl  Cl10  1  0.615  0.615  0.000  1.0
  Cl  Cl11  1  0.065  0.065  0.000  1.0
  Cl  Cl12  1  0.935  0.935  0.000  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.750  0.250  0.500  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.679  0.179  0.500  1.0
  O  O18  1  0.321  0.821  0.500  1.0
  O  O19  1  0.179  0.679  0.500  1.0
  O  O20  1  0.821  0.321  0.500  1.0
[/CIF]
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The crystal structure described by Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(3), one Cl(2), and four equivalent Cl(1) atoms. Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and two equivalent Cl(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sm(1) atoms to form OSm4 tetrahedra that share corners with twelve equivalent O(3)Ca2Sm2Cu2 octahedra, corners with four equivalent O(2)Sm4 tetrahedra, edges with two equivalent O(3)Ca2Sm2Cu2 octahedra, and edges with four equivalent O(2)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-69°. In the third O site, O(3) is bonded to two equivalent Ca(2), two equivalent Sm(1), and two equivalent Cu(1) atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent O(3)Ca2Sm2Cu2 octahedra, corners with six equivalent O(2)Sm4 tetrahedra, edges with two equivalent O(3)Ca2Sm2Cu2 octahedra,  an edgeedge with one O(2)Sm4 tetrahedra, and faces with four equivalent O(3)Ca2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ca4Sm2Cu3(ClO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.698
_cell_length_b   21.698
_cell_length_c   21.698
_cell_angle_alpha   169.678
_cell_angle_beta   169.678
_cell_angle_gamma   14.617
_symmetry_Int_Tables_number   1
_cell_volume   327.981
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.463  0.463  0.000  1.0
  Ca  Ca1  1  0.537  0.537  0.000  1.0
  Ca  Ca2  1  0.144  0.144  0.000  1.0
  Ca  Ca3  1  0.856  0.856  0.000  1.0
  Sm  Sm4  1  0.222  0.222  0.000  1.0
  Sm  Sm5  1  0.778  0.778  0.000  1.0
  Cu  Cu6  1  0.320  0.320  0.000  1.0
  Cu  Cu7  1  0.680  0.680  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.385  0.385  0.000  1.0
  Cl  Cl10  1  0.615  0.615  0.000  1.0
  Cl  Cl11  1  0.065  0.065  0.000  1.0
  Cl  Cl12  1  0.935  0.935  0.000  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.750  0.250  0.500  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.679  0.179  0.500  1.0
  O  O18  1  0.321  0.821  0.500  1.0
  O  O19  1  0.179  0.679  0.500  1.0
  O  O20  1  0.821  0.321  0.500  1.0
[/CIF]
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