#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009054.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_2009054
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
A potassium zinc phosphate hydrate, KZn(HPO~4~)(H~2~PO~4~)^.^H~2~O
;
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_formula_moiety  ' (K), (Zn), (H P O4), (H2 P O4), H2 O  '
_chemical_formula_sum            'H5 K O9 P2 Zn'
_[local]_cod_chemical_formula_sum_orig ' H5 K O9 P2 Zn '
_chemical_formula_weight  315.47
_chemical_melting_point  'decomposes before melting'
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  7.6438(13)
_cell_length_b  7.8480(9)
_cell_length_c  7.9642(15)
_cell_angle_alpha  64.561(14)
_cell_angle_beta  84.822(14)
_cell_angle_gamma  72.443(13)
_cell_volume  410.9
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  2.55
_diffrn_ambient_temperature  298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  K1  .13396(7)  .77837(7)  .22224(7)  .0308 Uani 1.0000
  Zn1  .25968(3)  .23196(3)  .03166(3)  .0148 Uani 1.0000
  P1  .07916(6)  .67916(6)  -.25893(6)  .0137 Uani 1.0000
  P2  .37796(6)  .04800(6)  -.25202(6)  .0131 Uani 1.0000
  O1  .2600(2)  .0829(2)  -.41399(19)  .0217 Uani 1.0000
  O2  .4799(2)  .2129(2)  -.3178(2)  .0246 Uani 1.0000
  O3  .2603(2)  .0657(2)  -.0915(2)  .0227 Uani 1.0000
  O4  .22950(19)  .5044(2)  -.1355(2)  .0229 Uani 1.0000
  O5  .16387(19)  .80880(19)  -.43469(18)  .0187 Uani 1.0000
  O6  .4765(2)  .1525(2)  .1846(2)  .0234 Uani 1.0000
  O7  .0341(2)  .1974(2)  .1623(2)  .0237 Uani 1.0000
  O8  -.0455(2)  .5999(2)  -.3363(2)  .0250 Uani 1.0000
  O9  .4321(2)  .4389(2)  .3156(2)  .0241 Uani 1.0000
  H1  .4705  .2786  -.4319  .047(4) Uiso 1.0000
  H2  .19544  .89594  -.43182  .047(4) Uiso 1.0000
  H3  -.1275  .6983  -.4140  .047(4) Uiso 1.0000
  H4  .4458  .3460  .2849  .047(4) Uiso 1.0000
  H5  .5250  .4810  .2682  .047(4) Uiso 1.0000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  K1  .0300(2)  .0248(2)  .0328(2)  -.00740(16)  -.00078(17)  -.00790(17)
  Zn1  .01320(10)
  .01390(10)
  .01630(10)
  -.00343(6)  .00088(6)  -.00575(7)
  P1  .01187(18)  .01166(17)  .01507(17)  -.00331(13)  .00090(13)  -.00357(13)
  P2  .01294(18)  .01433(18)  .01299(17)  -.00404(13)  -.00084(13)
  -.00622(13)
  O1  .0261(7)  .0198(6)  .0181(6)  -.0082(5)  -.0098(5)  -.0039(5)
  O2  .0304(7)  .0294(7)  .0212(6)  -.0196(6)  .0038(5)  -.0105(5)
  O3  .0257(7)  .0262(7)  .0245(6)  -.0128(5)  .0109(5)  -.0167(5)
  O4  .0180(6)  .0152(6)  .0255(6)  -.0031(4)  -.0052(5)  .0004(5)
  O5  .0215(6)  .0171(6)  .0168(5)  -.0084(5)  .0048(4)  -.0054(4)
  O6  .0199(6)  .0205(6)  .0287(7)  .0034(5)  -.0088(5)  -.0137(5)
  O7  .0212(6)  .0227(6)  .0301(7)  -.0089(5)  .0126(5)  -.0143(5)
  O8  .0237(7)  .0211(6)  .0298(7)  -.0102(5)  -.0078(5)  -.0061(5)
  O9  .0195(6)  .0252(7)  .0312(7)  -.0096(5)  .0045(5)  -.0140(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  K1 O2 . 2_665 3.1418(16) yes
  K1 O3 . 1_565 2.8808(15) yes
  K1 O3 . 2_565 2.9854(16) yes
  K1 O5 . 1_556 2.8777(14) yes
  K1 O7 . 1_565 2.9711(15) yes
  K1 O8 . 2_565 2.9793(15) yes
  K1 O9 . . 2.7905(16) yes
  Zn1 O3 . . 1.9386(14) yes
  Zn1 O4 . . 1.9258(13) yes
  Zn1 O6 . . 1.9254(14) yes
  Zn1 O7 . . 1.9610(14) yes
  P1 O4 . . 1.5043(14) yes
  P1 O5 . . 1.5569(13) yes
  P1 O7 . 2_565 1.5148(14) yes
  P1 O8 . . 1.5713(15) yes
  P2 O1 . . 1.5197(13) yes
  P2 O2 . . 1.5837(15) yes
  P2 O3 . . 1.5272(14) yes
  P2 O6 . 2_655 1.5256(14) yes
  O2 H1 . .  .827 no
  O5 H2 . .  .800 no
  O8 H3 . .  .860 no
  O9 H4 . .  .839 no
  O9 H5 . .  .861 no