The material described by Pb3Ca2(AsO4)3Cl 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 5-coordinate geometry to one O(2), four equivalent O(1), and two equivalent Cl(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one As(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one Pb(1), and one As(1) atom to form distorted OCa2AsPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(2)Ca2AsPb tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one As(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(2)Ca2AsPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra. is represented by the CIF file [CIF]
data_Ca2As3Pb3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.397
_cell_length_b   10.397
_cell_length_c   7.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   672.249
_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  0.667  0.333  0.506  1.0
  Ca  Ca1  1  0.333  0.667  0.494  1.0
  Ca  Ca2  1  0.667  0.333  0.994  1.0
  Ca  Ca3  1  0.333  0.667  0.006  1.0
  As  As4  1  0.609  0.030  0.250  1.0
  As  As5  1  0.030  0.421  0.750  1.0
  As  As6  1  0.579  0.609  0.750  1.0
  As  As7  1  0.391  0.970  0.750  1.0
  As  As8  1  0.970  0.579  0.250  1.0
  As  As9  1  0.421  0.391  0.250  1.0
  Pb  Pb10  1  0.235  0.262  0.750  1.0
  Pb  Pb11  1  0.027  0.764  0.750  1.0
  Pb  Pb12  1  0.764  0.738  0.250  1.0
  Pb  Pb13  1  0.738  0.973  0.750  1.0
  Pb  Pb14  1  0.973  0.235  0.250  1.0
  Pb  Pb15  1  0.262  0.027  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  0.364  0.275  0.441  1.0
  O  O19  1  0.531  0.145  0.250  1.0
  O  O20  1  0.725  0.089  0.059  1.0
  O  O21  1  0.911  0.636  0.059  1.0
  O  O22  1  0.469  0.855  0.750  1.0
  O  O23  1  0.089  0.364  0.559  1.0
  O  O24  1  0.275  0.911  0.941  1.0
  O  O25  1  0.633  0.479  0.750  1.0
  O  O26  1  0.145  0.614  0.750  1.0
  O  O27  1  0.386  0.531  0.750  1.0
  O  O28  1  0.367  0.521  0.250  1.0
  O  O29  1  0.636  0.725  0.941  1.0
  O  O30  1  0.845  0.367  0.750  1.0
  O  O31  1  0.155  0.633  0.250  1.0
  O  O32  1  0.636  0.725  0.559  1.0
  O  O33  1  0.275  0.911  0.559  1.0
  O  O34  1  0.089  0.364  0.941  1.0
  O  O35  1  0.855  0.386  0.250  1.0
  O  O36  1  0.479  0.845  0.250  1.0
  O  O37  1  0.364  0.275  0.059  1.0
  O  O38  1  0.614  0.469  0.250  1.0
  O  O39  1  0.911  0.636  0.441  1.0
  O  O40  1  0.725  0.089  0.441  1.0
  O  O41  1  0.521  0.155  0.750  1.0
[/CIF]
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The material described by Pb3Ca2(AsO4)3Cl 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 5-coordinate geometry to one O(2), four equivalent O(1), and two equivalent Cl(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one As(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one Pb(1), and one As(1) atom to form distorted OCa2AsPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(2)Ca2AsPb tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one As(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(2)Ca2AsPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra. is represented by the CIF file [CIF]
data_Ca2As3Pb3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.397
_cell_length_b   10.397
_cell_length_c   7.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   672.249
_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  0.667  0.333  0.506  1.0
  Ca  Ca1  1  0.333  0.667  0.494  1.0
  Ca  Ca2  1  0.667  0.333  0.994  1.0
  Ca  Ca3  1  0.333  0.667  0.006  1.0
  As  As4  1  0.609  0.030  0.250  1.0
  As  As5  1  0.030  0.421  0.750  1.0
  As  As6  1  0.579  0.609  0.750  1.0
  As  As7  1  0.391  0.970  0.750  1.0
  As  As8  1  0.970  0.579  0.250  1.0
  As  As9  1  0.421  0.391  0.250  1.0
  Pb  Pb10  1  0.235  0.262  0.750  1.0
  Pb  Pb11  1  0.027  0.764  0.750  1.0
  Pb  Pb12  1  0.764  0.738  0.250  1.0
  Pb  Pb13  1  0.738  0.973  0.750  1.0
  Pb  Pb14  1  0.973  0.235  0.250  1.0
  Pb  Pb15  1  0.262  0.027  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  0.364  0.275  0.441  1.0
  O  O19  1  0.531  0.145  0.250  1.0
  O  O20  1  0.725  0.089  0.059  1.0
  O  O21  1  0.911  0.636  0.059  1.0
  O  O22  1  0.469  0.855  0.750  1.0
  O  O23  1  0.089  0.364  0.559  1.0
  O  O24  1  0.275  0.911  0.941  1.0
  O  O25  1  0.633  0.479  0.750  1.0
  O  O26  1  0.145  0.614  0.750  1.0
  O  O27  1  0.386  0.531  0.750  1.0
  O  O28  1  0.367  0.521  0.250  1.0
  O  O29  1  0.636  0.725  0.941  1.0
  O  O30  1  0.845  0.367  0.750  1.0
  O  O31  1  0.155  0.633  0.250  1.0
  O  O32  1  0.636  0.725  0.559  1.0
  O  O33  1  0.275  0.911  0.559  1.0
  O  O34  1  0.089  0.364  0.941  1.0
  O  O35  1  0.855  0.386  0.250  1.0
  O  O36  1  0.479  0.845  0.250  1.0
  O  O37  1  0.364  0.275  0.059  1.0
  O  O38  1  0.614  0.469  0.250  1.0
  O  O39  1  0.911  0.636  0.441  1.0
  O  O40  1  0.725  0.089  0.441  1.0
  O  O41  1  0.521  0.155  0.750  1.0
[/CIF]
.