The crystal structure described by KFeAs3H7O13 crystallizes in the monoclinic Pc space group. K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(13), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second As site, As(2) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third As site, As(3) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(12) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(13) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one As(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one As(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), one H(5), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one K(1), one Fe(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one As(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one As(2), one H(4), and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one As(3) and one H(7) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(2) atom. is represented by the CIF card [CIF]
data_KFeAs3H7O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.766
_cell_length_b   8.736
_cell_length_c   14.259
_cell_angle_alpha   90.000
_cell_angle_beta   94.628
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.677
_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
  K  K0  1  0.128  0.006  0.513  1.0
  K  K1  1  0.628  0.994  0.013  1.0
  Fe  Fe2  1  0.251  0.227  0.749  1.0
  Fe  Fe3  1  0.751  0.773  0.249  1.0
  As  As4  1  0.750  0.965  0.749  1.0
  As  As5  1  0.250  0.035  0.249  1.0
  As  As6  1  0.708  0.355  0.602  1.0
  As  As7  1  0.296  0.654  0.396  1.0
  As  As8  1  0.796  0.346  0.896  1.0
  As  As9  1  0.208  0.645  0.102  1.0
  H  H10  1  0.485  0.770  0.806  1.0
  H  H11  1  0.514  0.229  0.192  1.0
  H  H12  1  0.014  0.771  0.692  1.0
  H  H13  1  0.985  0.230  0.306  1.0
  H  H14  1  0.409  0.326  0.470  1.0
  H  H15  1  0.606  0.663  0.527  1.0
  H  H16  1  0.106  0.337  0.027  1.0
  H  H17  1  0.909  0.674  0.970  1.0
  H  H18  1  0.350  0.583  0.710  1.0
  H  H19  1  0.650  0.416  0.289  1.0
  H  H20  1  0.150  0.584  0.789  1.0
  H  H21  1  0.850  0.417  0.210  1.0
  H  H22  1  0.023  0.497  0.485  1.0
  H  H23  1  0.523  0.503  0.985  1.0
  O  O24  1  0.479  0.392  0.686  1.0
  O  O25  1  0.529  0.607  0.316  1.0
  O  O26  1  0.029  0.393  0.816  1.0
  O  O27  1  0.979  0.608  0.186  1.0
  O  O28  1  0.534  0.252  0.506  1.0
  O  O29  1  0.461  0.739  0.498  1.0
  O  O30  1  0.961  0.261  0.998  1.0
  O  O31  1  0.034  0.748  0.006  1.0
  O  O32  1  0.249  0.657  0.749  1.0
  O  O33  1  0.749  0.343  0.249  1.0
  O  O34  1  0.975  0.230  0.635  1.0
  O  O35  1  0.027  0.777  0.367  1.0
  O  O36  1  0.527  0.223  0.867  1.0
  O  O37  1  0.475  0.770  0.135  1.0
  O  O38  1  0.473  0.058  0.691  1.0
  O  O39  1  0.516  0.937  0.308  1.0
  O  O40  1  0.016  0.063  0.808  1.0
  O  O41  1  0.973  0.942  0.191  1.0
  O  O42  1  0.823  0.523  0.558  1.0
  O  O43  1  0.167  0.478  0.433  1.0
  O  O44  1  0.667  0.522  0.933  1.0
  O  O45  1  0.323  0.477  0.058  1.0
  O  O46  1  0.634  0.842  0.835  1.0
  O  O47  1  0.374  0.153  0.161  1.0
  O  O48  1  0.874  0.847  0.661  1.0
  O  O49  1  0.134  0.158  0.335  1.0
[/CIF]
.
The crystal structure described by KFeAs3H7O13 crystallizes in the monoclinic Pc space group. K(1) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(12), one O(13), one O(8), and one O(9) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second As site, As(2) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third As site, As(3) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(12) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(13) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(10) and one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(5) atom. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one As(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1), one As(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), one H(5), and one H(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one K(1), one Fe(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one As(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one K(1), one Fe(1), and one As(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one As(2), one H(4), and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one As(3) and one H(7) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one As(1), and one H(2) atom. is represented by the CIF card [CIF]
data_KFeAs3H7O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.766
_cell_length_b   8.736
_cell_length_c   14.259
_cell_angle_alpha   90.000
_cell_angle_beta   94.628
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.677
_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
  K  K0  1  0.128  0.006  0.513  1.0
  K  K1  1  0.628  0.994  0.013  1.0
  Fe  Fe2  1  0.251  0.227  0.749  1.0
  Fe  Fe3  1  0.751  0.773  0.249  1.0
  As  As4  1  0.750  0.965  0.749  1.0
  As  As5  1  0.250  0.035  0.249  1.0
  As  As6  1  0.708  0.355  0.602  1.0
  As  As7  1  0.296  0.654  0.396  1.0
  As  As8  1  0.796  0.346  0.896  1.0
  As  As9  1  0.208  0.645  0.102  1.0
  H  H10  1  0.485  0.770  0.806  1.0
  H  H11  1  0.514  0.229  0.192  1.0
  H  H12  1  0.014  0.771  0.692  1.0
  H  H13  1  0.985  0.230  0.306  1.0
  H  H14  1  0.409  0.326  0.470  1.0
  H  H15  1  0.606  0.663  0.527  1.0
  H  H16  1  0.106  0.337  0.027  1.0
  H  H17  1  0.909  0.674  0.970  1.0
  H  H18  1  0.350  0.583  0.710  1.0
  H  H19  1  0.650  0.416  0.289  1.0
  H  H20  1  0.150  0.584  0.789  1.0
  H  H21  1  0.850  0.417  0.210  1.0
  H  H22  1  0.023  0.497  0.485  1.0
  H  H23  1  0.523  0.503  0.985  1.0
  O  O24  1  0.479  0.392  0.686  1.0
  O  O25  1  0.529  0.607  0.316  1.0
  O  O26  1  0.029  0.393  0.816  1.0
  O  O27  1  0.979  0.608  0.186  1.0
  O  O28  1  0.534  0.252  0.506  1.0
  O  O29  1  0.461  0.739  0.498  1.0
  O  O30  1  0.961  0.261  0.998  1.0
  O  O31  1  0.034  0.748  0.006  1.0
  O  O32  1  0.249  0.657  0.749  1.0
  O  O33  1  0.749  0.343  0.249  1.0
  O  O34  1  0.975  0.230  0.635  1.0
  O  O35  1  0.027  0.777  0.367  1.0
  O  O36  1  0.527  0.223  0.867  1.0
  O  O37  1  0.475  0.770  0.135  1.0
  O  O38  1  0.473  0.058  0.691  1.0
  O  O39  1  0.516  0.937  0.308  1.0
  O  O40  1  0.016  0.063  0.808  1.0
  O  O41  1  0.973  0.942  0.191  1.0
  O  O42  1  0.823  0.523  0.558  1.0
  O  O43  1  0.167  0.478  0.433  1.0
  O  O44  1  0.667  0.522  0.933  1.0
  O  O45  1  0.323  0.477  0.058  1.0
  O  O46  1  0.634  0.842  0.835  1.0
  O  O47  1  0.374  0.153  0.161  1.0
  O  O48  1  0.874  0.847  0.661  1.0
  O  O49  1  0.134  0.158  0.335  1.0
[/CIF]
.