The material described by PaOCl2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. In the second Pa site, Pa(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(5) atoms. In the third Pa site, Pa(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), two equivalent O(1), one Cl(5), two equivalent Cl(4), and two equivalent Cl(6) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Pa(1), one Pa(2), and two equivalent Pa(3) atoms to form corner-sharing OPa4 tetrahedra. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Pa(3) and two equivalent Pa(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Pa(3) and two equivalent Pa(2) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Pa(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Pa(1) and one Pa(2) atom. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Pa(1) and one Pa(2) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Pa(2) and two equivalent Pa(3) atoms. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Pa(3) and two equivalent Pa(2) atoms. In the sixth Cl site, Cl(6) is bonded in an L-shaped geometry to two equivalent Pa(3) atoms. is represented by the CIF card [CIF]
data_PaCl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.008
_cell_length_b   15.556
_cell_length_c   18.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.492
_cell_formula_units_Z   12
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
  Pa  Pa0  1  0.500  0.280  0.026  1.0
  Pa  Pa1  1  0.500  0.720  0.974  1.0
  Pa  Pa2  1  0.500  0.335  0.247  1.0
  Pa  Pa3  1  0.500  0.220  0.526  1.0
  Pa  Pa4  1  0.500  0.665  0.753  1.0
  Pa  Pa5  1  0.500  0.780  0.474  1.0
  Pa  Pa6  1  0.000  0.343  0.665  1.0
  Pa  Pa7  1  0.000  0.657  0.335  1.0
  Pa  Pa8  1  0.500  0.165  0.747  1.0
  Pa  Pa9  1  0.000  0.157  0.165  1.0
  Pa  Pa10  1  0.000  0.843  0.835  1.0
  Pa  Pa11  1  0.500  0.835  0.253  1.0
  Cl  Cl12  1  0.000  0.376  0.955  1.0
  Cl  Cl13  1  0.500  0.325  0.402  1.0
  Cl  Cl14  1  0.500  0.426  0.115  1.0
  Cl  Cl15  1  0.500  0.175  0.902  1.0
  Cl  Cl16  1  0.000  0.124  0.455  1.0
  Cl  Cl17  1  0.500  0.141  0.281  1.0
  Cl  Cl18  1  0.000  0.468  0.280  1.0
  Cl  Cl19  1  0.000  0.624  0.045  1.0
  Cl  Cl20  1  0.500  0.068  0.084  1.0
  Cl  Cl21  1  0.000  0.876  0.545  1.0
  Cl  Cl22  1  0.500  0.675  0.598  1.0
  Cl  Cl23  1  0.500  0.432  0.584  1.0
  Cl  Cl24  1  0.000  0.032  0.780  1.0
  Cl  Cl25  1  0.500  0.641  0.219  1.0
  Cl  Cl26  1  0.500  0.825  0.098  1.0
  Cl  Cl27  1  0.500  0.859  0.719  1.0
  Cl  Cl28  1  0.500  0.932  0.916  1.0
  Cl  Cl29  1  0.500  0.074  0.615  1.0
  Cl  Cl30  1  0.500  0.359  0.781  1.0
  Cl  Cl31  1  0.000  0.968  0.220  1.0
  Cl  Cl32  1  0.500  0.926  0.385  1.0
  Cl  Cl33  1  0.000  0.532  0.720  1.0
  Cl  Cl34  1  0.500  0.574  0.885  1.0
  Cl  Cl35  1  0.500  0.568  0.416  1.0
  O  O36  1  0.500  0.741  0.353  1.0
  O  O37  1  0.000  0.775  0.946  1.0
  O  O38  1  0.000  0.218  0.737  1.0
  O  O39  1  0.000  0.725  0.446  1.0
  O  O40  1  0.000  0.282  0.237  1.0
  O  O41  1  0.000  0.275  0.554  1.0
  O  O42  1  0.500  0.259  0.647  1.0
  O  O43  1  0.000  0.782  0.263  1.0
  O  O44  1  0.000  0.718  0.763  1.0
  O  O45  1  0.500  0.759  0.853  1.0
  O  O46  1  0.000  0.225  0.054  1.0
  O  O47  1  0.500  0.241  0.147  1.0
[/CIF]
.
The material described by PaOCl2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. In the second Pa site, Pa(2) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(3), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(5) atoms. In the third Pa site, Pa(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), two equivalent O(1), one Cl(5), two equivalent Cl(4), and two equivalent Cl(6) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Pa(1), one Pa(2), and two equivalent Pa(3) atoms to form corner-sharing OPa4 tetrahedra. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Pa(3) and two equivalent Pa(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Pa(3) and two equivalent Pa(2) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Pa(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Pa(1) and one Pa(2) atom. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Pa(1) and one Pa(2) atom. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Pa(2) and two equivalent Pa(3) atoms. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Pa(3) and two equivalent Pa(2) atoms. In the sixth Cl site, Cl(6) is bonded in an L-shaped geometry to two equivalent Pa(3) atoms. is represented by the CIF card [CIF]
data_PaCl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.008
_cell_length_b   15.556
_cell_length_c   18.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.492
_cell_formula_units_Z   12
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
  Pa  Pa0  1  0.500  0.280  0.026  1.0
  Pa  Pa1  1  0.500  0.720  0.974  1.0
  Pa  Pa2  1  0.500  0.335  0.247  1.0
  Pa  Pa3  1  0.500  0.220  0.526  1.0
  Pa  Pa4  1  0.500  0.665  0.753  1.0
  Pa  Pa5  1  0.500  0.780  0.474  1.0
  Pa  Pa6  1  0.000  0.343  0.665  1.0
  Pa  Pa7  1  0.000  0.657  0.335  1.0
  Pa  Pa8  1  0.500  0.165  0.747  1.0
  Pa  Pa9  1  0.000  0.157  0.165  1.0
  Pa  Pa10  1  0.000  0.843  0.835  1.0
  Pa  Pa11  1  0.500  0.835  0.253  1.0
  Cl  Cl12  1  0.000  0.376  0.955  1.0
  Cl  Cl13  1  0.500  0.325  0.402  1.0
  Cl  Cl14  1  0.500  0.426  0.115  1.0
  Cl  Cl15  1  0.500  0.175  0.902  1.0
  Cl  Cl16  1  0.000  0.124  0.455  1.0
  Cl  Cl17  1  0.500  0.141  0.281  1.0
  Cl  Cl18  1  0.000  0.468  0.280  1.0
  Cl  Cl19  1  0.000  0.624  0.045  1.0
  Cl  Cl20  1  0.500  0.068  0.084  1.0
  Cl  Cl21  1  0.000  0.876  0.545  1.0
  Cl  Cl22  1  0.500  0.675  0.598  1.0
  Cl  Cl23  1  0.500  0.432  0.584  1.0
  Cl  Cl24  1  0.000  0.032  0.780  1.0
  Cl  Cl25  1  0.500  0.641  0.219  1.0
  Cl  Cl26  1  0.500  0.825  0.098  1.0
  Cl  Cl27  1  0.500  0.859  0.719  1.0
  Cl  Cl28  1  0.500  0.932  0.916  1.0
  Cl  Cl29  1  0.500  0.074  0.615  1.0
  Cl  Cl30  1  0.500  0.359  0.781  1.0
  Cl  Cl31  1  0.000  0.968  0.220  1.0
  Cl  Cl32  1  0.500  0.926  0.385  1.0
  Cl  Cl33  1  0.000  0.532  0.720  1.0
  Cl  Cl34  1  0.500  0.574  0.885  1.0
  Cl  Cl35  1  0.500  0.568  0.416  1.0
  O  O36  1  0.500  0.741  0.353  1.0
  O  O37  1  0.000  0.775  0.946  1.0
  O  O38  1  0.000  0.218  0.737  1.0
  O  O39  1  0.000  0.725  0.446  1.0
  O  O40  1  0.000  0.282  0.237  1.0
  O  O41  1  0.000  0.275  0.554  1.0
  O  O42  1  0.500  0.259  0.647  1.0
  O  O43  1  0.000  0.782  0.263  1.0
  O  O44  1  0.000  0.718  0.763  1.0
  O  O45  1  0.500  0.759  0.853  1.0
  O  O46  1  0.000  0.225  0.054  1.0
  O  O47  1  0.500  0.241  0.147  1.0
[/CIF]
.