#------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$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 (Na₃ P₃ O₉)₂ (H₂
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_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. 2 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
