#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007264.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_1007264
_chemical_name_systematic
;
Bismuth trisodium bis(triphosphate(V)) nonahydrate
;
_chemical_formula_structural       'Bi Na3 (P3 O9)2 (H2 O)9'
_chemical_formula_sum              'H18 Bi Na3 O27 P6'
_publ_section_title
;
Preparation and crystal structure of bismuth trisodium trimetaphosphate
nonahydrate: Bi Na3 (P3 O9)2 * 9 H2 O
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c H'
loop_
_publ_author_name
  'Bagieu-Beucher, M'
  'Durif, A'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    178
_journal_year                      1987
_journal_page_first                239
_journal_page_last                 247
_cell_length_a                     30.844990000(14999999)
_cell_length_b                     30.844990000(14999999)
_cell_length_c                     13.085(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       10781.4
_cell_formula_units_Z              18
_exptl_crystal_density_meas        2.53
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Na1+   1.000
  P5+    5.000
  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
  Bi1   Bi3+  18 e 0.15596(1) 0. 0.25 1.  0 d
  Na1   Na1+  18 e 0.48221 0. 0.25 1.  0 d
  Na2   Na1+  36 f 0.2996(3) 0.2473(3) 0.2877(7) 1.  0 d
  P1    P5+   36 f 0.23767(7) 0.03679(7) 0.0286(1) 1.  0 d
  P2    P5+   36 f 0.06807(7) 0.23708(7) 0.0381(2) 1.  0 d
  P3    P5+   36 f 0.13550(7) -0.00165(7) 0.9810(1) 1.  0 d
  O1    O2-   36 f 0.2307(2) 0.0455(2) 0.1381(4) 1.  0 d
  O2    O2-   36 f 0.0476(2) 0.4480(2) 0.1916(4) 1.  0 d
  O3    O2-   36 f 0.3541(2) 0.4433(2) 0.1818(4) 1.  0 d
  O4    O2-   36 f 0.2655(2) 0.4420(2) 0.5191(4) 1.  0 d
  O5    O2-   36 f 0.3865(2) 0.1661(2) 0.3263(5) 1.  0 d
  O6    O2-   36 f 0.6130(2) 0.1454(2) 0.3626(4) 1.  0 d
  O7    O2-   36 f 0.5626(2) 0.2268(2) 0.2286(4) 1.  0 d
  O8    O2-   36 f 0.5487(2) 0.2122(2) 0.4203(4) 1.  0 d
  O9    O2-   36 f 0.2957(2) 0.4732(2) 0.1301(4) 1.  0 d
  O10   O2-   36 f 0.1595(3) 0.2767(3) 0.2575(7) 1.  2 d
  O11   O2-   36 f 0.5294(2) 0.2673(2) 0.0858(5) 1.  2 d
  O12   O2-   36 f 0.3446(3) 0.2670(3) 0.0926(8) 1.  2 d
  O13   O2-   18 e 0.7791(5) 0. 0.25 1.  2 d
  O14   O2-   18 e 0. 0.3571(6) 0.25 1.  2 d
  O15   O2-   18 e 0.6722(5) 0. 0.25 1.  2 d
  H1    H1+   36 f -1. -1. -1. 9.  2 dum
_refine_ls_R_factor_all            0.028