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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Marcos, M D'
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Synthesis and crystal structure of a tubular hydroxyphosphite:
Zn₁₁(HPO₃)₈(OH)₆
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              250
_journal_page_last               257
_journal_paper_doi               10.1006/jssc.1993.1345
_journal_volume                  107
_journal_year                    1993
_chemical_formula_structural     'Zn11 (H P O3)8 (O H)6'
_chemical_formula_sum            'H14 O30 P8 Zn11'
_chemical_name_systematic
;
Zinc octakis(hydrogenphosphate(III)) hexahydroxide
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.872(1)
_cell_length_b                   12.872(1)
_cell_length_c                   4.9772(4)
_cell_volume                     714.2
_refine_ls_R_factor_all          0.03
_cod_database_code               1000115
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_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_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P3+ 3.000
O2- -2.000
H1+ 1.000
