#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000115.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_1000115
_chemical_name_systematic
;
Zinc octakis(hydrogenphosphate(III)) hexahydroxide
;
_chemical_formula_structural       'Zn11 (H P O3)8 (O H)6'
_chemical_formula_sum              'H14 O30 P8 Zn11'
_publ_section_title
;
Synthesis and crystal structure of a tubular hydroxyphosphite:
Zn~11~(HPO~3~)~8~(OH)~6~
;
loop_
_publ_author_name
  'Marcos, M D'
  'Amoros, P'
  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    107
_journal_year                      1993
_journal_page_first                250
_journal_page_last                 257
_cell_length_a                     12.872(1)
_cell_length_b                     12.872(1)
_cell_length_c                     4.9772(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       714.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zn2+   2.000
  P3+    3.000
  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
  Zn1   Zn2+  12 d 0.42918(4) 0.34856(4) 0. 0.9167  0 d
  P1    P3+    6 c 0.16139(5) 0.83861(5) 0.9810(3) 1.  0 d
  P2    P3+    2 b 0.6667 0.3333 0.7538(5) 1.  0 d
  O1    O2-   12 d 0.3437(2) 0.0736(2) 0.6437(5) 1.  0 d
  O2    O2-    6 c 0.1981(2) 0.8019(2) 0.7180(7) 1.  0 d
  O3    O2-    6 c 0.3987(2) 0.6013(2) 0.339(1) 1.  0 d
  O4    O2-    6 c 0.4747(1) 0.5253(1) 0.8018(7) 1.  1 d
  H1    H1+    6 c 0.449(3) 0.551(3) 0.94(1) 1.  0 d
  H2    H1+    6 c 0.099(4) -0.099(4) 0.93(1) 1.  0 d
  H3    H1+    2 b 0.6667 0.3333 0.47(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Zn1   0.0190(2) 0.0093(1) -0.0020(2) 0.0205(2) -0.0029(2) 0.0157(2)
  P1    0.0123(3) 0.0050(3) .0000(2) 0.0123(3) .0000(2) 0.0122(5)
  P2    0.0092(4) 0.0046(2) 0. 0.0092(4) 0. 0.0152(8)
  O1    0.0245(11) 0.0102(8) -0.0005(9) 0.0149(9) 0.0019(8) 0.0131(9)
  O2    0.0188(10) 0.0047(12) 0.0054(7) 0.0188(10) -0.0054(7) 0.0130(13)
  O3    0.0134(10) 0.0069(12) -0.0011(8) 0.0134(10) 0.0011(8) 0.0487(26)
  O4    0.0187(10) 0.0112(13) 0.0020(6) 0.0187(10) -0.0020(6) 0.0145(14)
_refine_ls_R_factor_all            0.03
_cod_database_code 1000115