#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010029
_chemical_name_systematic          'Lead potassium chloride .33-hydrate'
_chemical_formula_structural       '(K Pb Cl3)3 H2 O'
_chemical_formula_sum              'H2 Cl9 K3 O Pb3'
_publ_section_title
;
Kristalloqraphische und roentgenoqraphische Untersuchungen am
Kaliumbleichlorid
;
loop_
_publ_author_name
  'Mehmel, M'
  'Nespital, W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                345
_journal_page_last                 355
_cell_length_a                     14.35
_cell_length_b                     9.05
_cell_length_c                     14.5
_cell_angle_alpha                  90
_cell_angle_beta                   113
_cell_angle_gamma                  90
_cell_volume                       1733.4
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Pb2+   2.000
  Cl1-  -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  K1    K1+    1 a 0. 0. 0. 1.  0 d
  K2    K1+    1 e 0.5 0.5 0. 1.  0 d
  K3    K1+    1 g 0. 0.5 0.5 1.  0 d
  K4    K1+    1 f 0.5 0. 0.5 1.  0 d
  K5    K1+    2 i 0.25 0. 0.25 1.  0 d
  K6    K1+    2 i 0.25 0. 0.75 1.  0 d
  K7    K1+    2 i 0.25 0.5 0.25 1.  0 d
  K8    K1+    2 i 0.25 0.5 0.75 1.  0 d
  Pb1   Pb2+   2 i 0.25 0.25 0. 1.  0 d
  Pb2   Pb2+   2 i 0.25 0.75 0. 1.  0 d
  Pb3   Pb2+   2 i 0.25 0.25 0.5 1.  0 d
  Pb4   Pb2+   2 i 0.25 0.75 0.5 1.  0 d
  Pb5   Pb2+   2 i -1. -1. -1. 2.  0 dum
  Cl1   Cl1-   2 i 0.1444 0.2417 0.1056 1.  0 d
  Cl2   Cl1-   2 i -0.1056 0.2417 -0.1444 1.  0 d
  Cl3   Cl1-   2 i -0.125 0.0472 0.125 1.  0 d
  Cl4   Cl1-   2 i 0.6444 0.7417 0.1046 1.  0 d
  Cl5   Cl1-   2 i 0.3944 0.7417 -0.1444 1.  0 d
  Cl6   Cl1-   2 i 0.375 0.5472 0.125 1.  0 d
  Cl7   Cl1-   2 i 0.1444 0.7417 0.6056 1.  0 d
  Cl8   Cl1-   2 i -0.1056 0.7417 0.3556 1.  0 d
  Cl9   Cl1-   2 i -0.125 0.5472 0.625 1.  0 d
  Cl10  Cl1-   2 i 0.6444 0.2417 0.6056 1.  0 d
  Cl11  Cl1-   2 i 0.3944 0.2417 0.3556 1.  0 d
  Cl12  Cl1-   2 i 0.375 0.0472 0.625 1.  0 d
  Cl13  Cl1-   2 i 0.375 -0.0472 0.125 1.  0 d
  Cl14  Cl1-   2 i 0.125 0.0472 0.375 1.  0 d
  Cl15  Cl1-   2 i 0.625 0.5472 0.375 1.  0 d
  Cl16  Cl1-   2 i 0.125 0.5472 -0.125 1.  0 d
  Cl17  Cl1-   2 i -1. -1. -1. 2.  0 dum
  O1    O2-    2 i -1. -1. -1. 2.  2 dum
  H1    H1+    2 i -1. -1. -1. 4.  0 dum