The material structure described by Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent Cu(1), three equivalent Cu(2), three equivalent P(1), and three equivalent P(3) atoms to form a mixture of edge and face-sharing CaCu6P6 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent Cu(2), three equivalent P(1), and three equivalent P(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent P(3) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent P(1) atoms. Zn(1) is bonded to four equivalent P(2) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Cu(2) atoms. In the second P site, P(2) is bonded to three equivalent Ca(2) and four equivalent Zn(1) atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ca4Zn2Cu3P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   37.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   527.628
_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
  Ca  Ca0  1  0.000  0.000  0.803  1.0
  Ca  Ca1  1  0.000  0.000  0.303  1.0
  Ca  Ca2  1  0.000  0.000  0.909  1.0
  Ca  Ca3  1  0.000  0.000  0.091  1.0
  Ca  Ca4  1  0.000  0.000  0.409  1.0
  Ca  Ca5  1  0.000  0.000  0.591  1.0
  Ca  Ca6  1  0.000  0.000  0.697  1.0
  Ca  Ca7  1  0.000  0.000  0.197  1.0
  Zn  Zn8  1  0.667  0.333  0.476  1.0
  Zn  Zn9  1  0.333  0.667  0.976  1.0
  Zn  Zn10  1  0.333  0.667  0.524  1.0
  Zn  Zn11  1  0.667  0.333  0.024  1.0
  Cu  Cu12  1  0.333  0.667  0.750  1.0
  Cu  Cu13  1  0.667  0.333  0.644  1.0
  Cu  Cu14  1  0.333  0.667  0.356  1.0
  Cu  Cu15  1  0.667  0.333  0.250  1.0
  Cu  Cu16  1  0.333  0.667  0.144  1.0
  Cu  Cu17  1  0.667  0.333  0.856  1.0
  P  P18  1  0.667  0.333  0.356  1.0
  P  P19  1  0.667  0.333  0.544  1.0
  P  P20  1  0.333  0.667  0.856  1.0
  P  P21  1  0.333  0.667  0.456  1.0
  P  P22  1  0.667  0.333  0.956  1.0
  P  P23  1  0.667  0.333  0.144  1.0
  P  P24  1  0.333  0.667  0.044  1.0
  P  P25  1  0.667  0.333  0.750  1.0
  P  P26  1  0.333  0.667  0.644  1.0
  P  P27  1  0.333  0.667  0.250  1.0
[/CIF]
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The material structure described by Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent Cu(1), three equivalent Cu(2), three equivalent P(1), and three equivalent P(3) atoms to form a mixture of edge and face-sharing CaCu6P6 cuboctahedra. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent Cu(2), three equivalent P(1), and three equivalent P(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent P(3) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent P(1) atoms. Zn(1) is bonded to four equivalent P(2) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Cu(2) atoms. In the second P site, P(2) is bonded to three equivalent Ca(2) and four equivalent Zn(1) atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ca4Zn2Cu3P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   37.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   527.628
_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
  Ca  Ca0  1  0.000  0.000  0.803  1.0
  Ca  Ca1  1  0.000  0.000  0.303  1.0
  Ca  Ca2  1  0.000  0.000  0.909  1.0
  Ca  Ca3  1  0.000  0.000  0.091  1.0
  Ca  Ca4  1  0.000  0.000  0.409  1.0
  Ca  Ca5  1  0.000  0.000  0.591  1.0
  Ca  Ca6  1  0.000  0.000  0.697  1.0
  Ca  Ca7  1  0.000  0.000  0.197  1.0
  Zn  Zn8  1  0.667  0.333  0.476  1.0
  Zn  Zn9  1  0.333  0.667  0.976  1.0
  Zn  Zn10  1  0.333  0.667  0.524  1.0
  Zn  Zn11  1  0.667  0.333  0.024  1.0
  Cu  Cu12  1  0.333  0.667  0.750  1.0
  Cu  Cu13  1  0.667  0.333  0.644  1.0
  Cu  Cu14  1  0.333  0.667  0.356  1.0
  Cu  Cu15  1  0.667  0.333  0.250  1.0
  Cu  Cu16  1  0.333  0.667  0.144  1.0
  Cu  Cu17  1  0.667  0.333  0.856  1.0
  P  P18  1  0.667  0.333  0.356  1.0
  P  P19  1  0.667  0.333  0.544  1.0
  P  P20  1  0.333  0.667  0.856  1.0
  P  P21  1  0.333  0.667  0.456  1.0
  P  P22  1  0.667  0.333  0.956  1.0
  P  P23  1  0.667  0.333  0.144  1.0
  P  P24  1  0.333  0.667  0.044  1.0
  P  P25  1  0.667  0.333  0.750  1.0
  P  P26  1  0.333  0.667  0.644  1.0
  P  P27  1  0.333  0.667  0.250  1.0
[/CIF]
.