data_1008321
_chemical_name_systematic
;
Bis(sodium cyclo-triphosphate) hexaoxotelluric acid hexahydrat
;
_chemical_formula_structural       'Te (O H)6 (Na3 P3 O9)2 (H2 O)6'
_chemical_formula_sum              'H18 Na6 O30 P6 Te'
_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
;
loop_
_publ_author_name
  'Boudjada, N'
  'Lambert=Andron, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    172
_journal_year                      1985
_journal_page_first                45
_journal_page_last                 53
_cell_length_a                     11.67(1)
_cell_length_b                     11.67(1)
_cell_length_c                     12.12(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1429.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  P5+    5.000
  Na1+   1.000
  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
  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_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)
_refine_ls_R_factor_all            0.054