The crystal structure described by CaAl2Pb2H4(O2F3)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(3) atoms. Al(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form edge-sharing AlO3F3 octahedra. Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(2) and one F(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Al(1), two equivalent Pb(1), and one H(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one H(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAl2H4Pb2(O2F3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.813
_cell_length_b   7.582
_cell_length_c   4.746
_cell_angle_alpha   94.501
_cell_angle_beta   94.944
_cell_angle_gamma   110.835
_symmetry_Int_Tables_number   1
_cell_volume   259.990
_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  0.500  0.000  0.500  1.0
  Al  Al1  1  0.152  0.669  0.128  1.0
  Al  Al2  1  0.848  0.331  0.872  1.0
  H  H3  1  0.150  0.495  0.640  1.0
  H  H4  1  0.850  0.505  0.360  1.0
  H  H5  1  0.095  0.834  0.740  1.0
  H  H6  1  0.905  0.166  0.260  1.0
  Pb  Pb7  1  0.754  0.784  0.943  1.0
  Pb  Pb8  1  0.246  0.216  0.057  1.0
  O  O9  1  0.094  0.481  0.819  1.0
  O  O10  1  0.906  0.519  0.181  1.0
  O  O11  1  0.071  0.845  0.941  1.0
  O  O12  1  0.929  0.155  0.059  1.0
  F  F13  1  0.196  0.832  0.457  1.0
  F  F14  1  0.804  0.168  0.543  1.0
  F  F15  1  0.255  0.530  0.342  1.0
  F  F16  1  0.745  0.470  0.658  1.0
  F  F17  1  0.392  0.816  0.062  1.0
  F  F18  1  0.608  0.184  0.938  1.0
[/CIF]
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The crystal structure described by CaAl2Pb2H4(O2F3)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(3) atoms. Al(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form edge-sharing AlO3F3 octahedra. Pb(1) is bonded in a 3-coordinate geometry to two equivalent O(2) and one F(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Al(1), two equivalent Pb(1), and one H(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one H(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_CaAl2H4Pb2(O2F3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.813
_cell_length_b   7.582
_cell_length_c   4.746
_cell_angle_alpha   94.501
_cell_angle_beta   94.944
_cell_angle_gamma   110.835
_symmetry_Int_Tables_number   1
_cell_volume   259.990
_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  0.500  0.000  0.500  1.0
  Al  Al1  1  0.152  0.669  0.128  1.0
  Al  Al2  1  0.848  0.331  0.872  1.0
  H  H3  1  0.150  0.495  0.640  1.0
  H  H4  1  0.850  0.505  0.360  1.0
  H  H5  1  0.095  0.834  0.740  1.0
  H  H6  1  0.905  0.166  0.260  1.0
  Pb  Pb7  1  0.754  0.784  0.943  1.0
  Pb  Pb8  1  0.246  0.216  0.057  1.0
  O  O9  1  0.094  0.481  0.819  1.0
  O  O10  1  0.906  0.519  0.181  1.0
  O  O11  1  0.071  0.845  0.941  1.0
  O  O12  1  0.929  0.155  0.059  1.0
  F  F13  1  0.196  0.832  0.457  1.0
  F  F14  1  0.804  0.168  0.543  1.0
  F  F15  1  0.255  0.530  0.342  1.0
  F  F16  1  0.745  0.470  0.658  1.0
  F  F17  1  0.392  0.816  0.062  1.0
  F  F18  1  0.608  0.184  0.938  1.0
[/CIF]
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