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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008321.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_1008321
loop_
_publ_author_name
'Boudjada, N'
'Lambert Andron, B'
_publ_section_title
;
Neutron structural refinement of Te (O H)~6~ (Na~3~ P~3~ O~9~)~2~ (H~2~
O)~6~, study of hydrogen bonds
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              45
_journal_page_last               53
_journal_volume                  172
_journal_year                    1985
_chemical_formula_structural     'Te (O H)6 (Na3 P3 O9)2 (H2 O)6'
_chemical_formula_sum            'H18 Na6 O30 P6 Te'
_chemical_name_systematic
;
Bis(sodium cyclo-triphosphate) hexaoxotelluric acid hexahydrat
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.67(1)
_cell_length_b                   11.67(1)
_cell_length_c                   12.12(1)
_cell_volume                     1429.5
_refine_ls_R_factor_all          0.054
_cod_database_code               1008321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
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
Te1 0.0300(37) 0.0150(18) 0. 0.0300(37) 0. 0.0621(109)
P1 0.0180(22) 0.0095(20) 0.0002(22) 0.0218(23) 0.0028(23) 0.0119(31)
Na1 0.023(5) 0.0075(41) 0. 0.0148(45) 0. 0.0323(75)
Na2 0.0168(47) 0.0081(43) 0. 0.0276(52) 0. 0.0429(73)
O1 0.0260(23) 0.0096(20) 0.0016(21) 0.0230(24) 0.0029(21) 0.0221(31)
O2 0.0161(20) 0.0082(16) -0.0018(18) 0.0196(21) 0.0025(18) 0.0191(24)
O3 0.0151(21) 0.0068(17) -0.0048(24) 0.0274(21) -0.0033(25) 0.0231(26)
O4 0.0470(36) 0.0504(39) -0.0128(36) 0.0801(57) -0.0128(38) 0.0305(40)
O5 0.0349(42) 0.0096(33) 0. 0.0161(34) 0. 0.0309(59)
O6 0.0312(37) 0.0217(34) 0. 0.0358(44) 0. 0.0298(50)
H1 0.0623(59) 0.0287(49) 0.0058(51) 0.0480(59) 0.0094(52) 0.0316(61)
H2 0.0532(49) 0.0267(41) -0.0009(52) 0.0359(45) 0.0093(47) 0.0474(65)
H3 0.0704(75) 0.0377(56) -0.0058(66) 0.0473(60) -0.0013(55) 0.0362(63)
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
Te1 Te6+ 2 b 0. 0. 0. 1. 0 d
P1 P5+ 12 i 0.4980(5) 0.7477(5) 0.4930(4) 1. 0 d
Na1 Na1+ 6 h 0.131(1) 0.5709(10) 0.25 1. 0 d
Na2 Na1+ 6 h 0.1532(10) 0.8709(10) 0.25 1. 0 d
O1 O2- 12 i 0.2382(5) 0.4808(4) 0.1280(4) 1. 0 d
O2 O2- 12 i 0.4033(4) 0.5947(4) 0.5263(4) 1. 0 d
O3 O2- 12 i 0.6122(4) 0.8045(4) 0.5696(4) 1. 0 d
O4 O2- 12 i 0.1367(7) 0.0017(9) 0.0932(6) 1. 0 d
O5 O2- 6 h 0.3833(7) 0.0378(8) 0.25 1. 0 d
O6 O2- 6 h 0.3509(8) 0.3264(8) 0.25 1. 0 d
H1 H1+ 12 i 0.3992(10) 0.0939(10) 0.1874(9) 1. 0 d
H2 H1+ 12 i 0.3716(9) 0.2881(9) -1. 1. 0 dum
H3 H1+ 12 i 0.2105(14) 0.0641(11) 0.0732(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000