The structure described by Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Pb(1) is bonded in a 7-coordinate geometry to one O(1), four equivalent O(3), and two equivalent Cl(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Pb(1), and one P(1) atom to form distorted OCa2PPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(1)Ca2PPb tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one P(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(1)Ca2PPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra. is represented by the CIF card [CIF]
data_Ca2P3Pb3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.849
_cell_length_b   9.849
_cell_length_c   7.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   594.984
_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  0.333  0.667  0.494  1.0
  Ca  Ca1  1  0.667  0.333  0.506  1.0
  Ca  Ca2  1  0.667  0.333  0.994  1.0
  Ca  Ca3  1  0.333  0.667  0.006  1.0
  P  P4  1  0.034  0.422  0.750  1.0
  P  P5  1  0.966  0.578  0.250  1.0
  P  P6  1  0.578  0.613  0.750  1.0
  P  P7  1  0.422  0.387  0.250  1.0
  P  P8  1  0.387  0.966  0.750  1.0
  P  P9  1  0.613  0.034  0.250  1.0
  Pb  Pb10  1  0.247  0.258  0.750  1.0
  Pb  Pb11  1  0.753  0.742  0.250  1.0
  Pb  Pb12  1  0.742  0.989  0.750  1.0
  Pb  Pb13  1  0.258  0.011  0.250  1.0
  Pb  Pb14  1  0.011  0.753  0.750  1.0
  Pb  Pb15  1  0.989  0.247  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.139  0.604  0.750  1.0
  O  O19  1  0.861  0.396  0.250  1.0
  O  O20  1  0.396  0.534  0.750  1.0
  O  O21  1  0.604  0.466  0.250  1.0
  O  O22  1  0.466  0.861  0.750  1.0
  O  O23  1  0.534  0.139  0.250  1.0
  O  O24  1  0.512  0.140  0.750  1.0
  O  O25  1  0.488  0.860  0.250  1.0
  O  O26  1  0.860  0.372  0.750  1.0
  O  O27  1  0.140  0.628  0.250  1.0
  O  O28  1  0.628  0.488  0.750  1.0
  O  O29  1  0.372  0.512  0.250  1.0
  O  O30  1  0.085  0.366  0.574  1.0
  O  O31  1  0.915  0.634  0.426  1.0
  O  O32  1  0.634  0.719  0.574  1.0
  O  O33  1  0.915  0.634  0.074  1.0
  O  O34  1  0.366  0.281  0.426  1.0
  O  O35  1  0.085  0.366  0.926  1.0
  O  O36  1  0.281  0.915  0.574  1.0
  O  O37  1  0.366  0.281  0.074  1.0
  O  O38  1  0.719  0.085  0.426  1.0
  O  O39  1  0.634  0.719  0.926  1.0
  O  O40  1  0.719  0.085  0.074  1.0
  O  O41  1  0.281  0.915  0.926  1.0
[/CIF]
.
The structure described by Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Pb(1) is bonded in a 7-coordinate geometry to one O(1), four equivalent O(3), and two equivalent Cl(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Pb(1), and one P(1) atom to form distorted OCa2PPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(1)Ca2PPb tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one P(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(1)Ca2PPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra. is represented by the CIF card [CIF]
data_Ca2P3Pb3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.849
_cell_length_b   9.849
_cell_length_c   7.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   594.984
_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  0.333  0.667  0.494  1.0
  Ca  Ca1  1  0.667  0.333  0.506  1.0
  Ca  Ca2  1  0.667  0.333  0.994  1.0
  Ca  Ca3  1  0.333  0.667  0.006  1.0
  P  P4  1  0.034  0.422  0.750  1.0
  P  P5  1  0.966  0.578  0.250  1.0
  P  P6  1  0.578  0.613  0.750  1.0
  P  P7  1  0.422  0.387  0.250  1.0
  P  P8  1  0.387  0.966  0.750  1.0
  P  P9  1  0.613  0.034  0.250  1.0
  Pb  Pb10  1  0.247  0.258  0.750  1.0
  Pb  Pb11  1  0.753  0.742  0.250  1.0
  Pb  Pb12  1  0.742  0.989  0.750  1.0
  Pb  Pb13  1  0.258  0.011  0.250  1.0
  Pb  Pb14  1  0.011  0.753  0.750  1.0
  Pb  Pb15  1  0.989  0.247  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.500  1.0
  Cl  Cl17  1  0.000  0.000  0.000  1.0
  O  O18  1  0.139  0.604  0.750  1.0
  O  O19  1  0.861  0.396  0.250  1.0
  O  O20  1  0.396  0.534  0.750  1.0
  O  O21  1  0.604  0.466  0.250  1.0
  O  O22  1  0.466  0.861  0.750  1.0
  O  O23  1  0.534  0.139  0.250  1.0
  O  O24  1  0.512  0.140  0.750  1.0
  O  O25  1  0.488  0.860  0.250  1.0
  O  O26  1  0.860  0.372  0.750  1.0
  O  O27  1  0.140  0.628  0.250  1.0
  O  O28  1  0.628  0.488  0.750  1.0
  O  O29  1  0.372  0.512  0.250  1.0
  O  O30  1  0.085  0.366  0.574  1.0
  O  O31  1  0.915  0.634  0.426  1.0
  O  O32  1  0.634  0.719  0.574  1.0
  O  O33  1  0.915  0.634  0.074  1.0
  O  O34  1  0.366  0.281  0.426  1.0
  O  O35  1  0.085  0.366  0.926  1.0
  O  O36  1  0.281  0.915  0.574  1.0
  O  O37  1  0.366  0.281  0.074  1.0
  O  O38  1  0.719  0.085  0.426  1.0
  O  O39  1  0.634  0.719  0.926  1.0
  O  O40  1  0.719  0.085  0.074  1.0
  O  O41  1  0.281  0.915  0.926  1.0
[/CIF]
.