#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000145.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_1000145
_chemical_name_systematic
;
Pentasodium phyllo-triphosphatodivanadate(IV) hydrate
;
_chemical_formula_structural       'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum              'H2 Na5 O15 P3 V2'
_publ_section_title                'On the structure of Na5 V2 P3 O14 . (H2 O)'
loop_
_publ_author_name                  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    102
_journal_year                      1993
_journal_page_first                281
_journal_page_last                 282
_cell_length_a                     6.3089(4)
_cell_length_b                     20.10379(80)
_cell_length_c                     5.1172(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.134(6)
_cell_angle_gamma                  90
_cell_volume                       648.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 m 1'
_symmetry_Int_Tables_number        8
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  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
  V1    V4+    4 b 0.5 0.84891(3) 0.5 1.  0 d
  P1    P5+    4 b 0.0028(2) 0.81446(4) 0.5001(3) 1.  0 d
  P2    P5+    2 a 0.3500(3) 0. 0.4582(3) 1.  0 d
  Na1   Na1+   4 b 0.1687(5) 0.9142(1) 0.9905(5) 1.  0 d
  Na2   Na1+   4 b 0.7458(3) 0.7599(1) 0.0239(4) 1.  0 d
  Na3   Na1+   2 a 0.8213(5) 0. 0.4045(8) 1.  0 d
  O1    O2-    2 a 0.758(1) 0. 0.904(2) 1.  2 d
  O2    O2-    4 b 0.0147(5) 0.8112(1) 0.7948(7) 1.  0 d
  O3    O2-    4 b 0.5003(6) 0.8456(2) 0.8164(7) 1.  0 d
  O4    O2-    4 b 0.8059(5) 0.8524(1) 0.3985(7) 1.  0 d
  O5    O2-    4 b 0.4997(5) 0.7565(2) 0.3750(6) 1.  0 d
  O6    O2-    4 b 0.1961(5) 0.8504(1) 0.3887(7) 1.  0 d
  O7    O2-    4 b 0.4979(5) 0.9404(1) 0.3882(7) 1.  0 d
  O8    O2-    2 a 0.1531(7) 0. 0.2846(9) 1.  0 d
  O9    O2-    2 a 0.3044(9) 0. 0.746(1) 1.  0 d
  H1    H1+    4 b -1. -1. -1. 1.  0 dum
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
  V1    0.0061(4) 0.0002(2) -0.0008(2) 0.0088(3) .0000(3) 0.0119(3)
  P1    0.0067(5) 0.0009(4) -0.0001(3) 0.0102(4) 0.0002(4) 0.0103(8)
  P2    0.0078(6) 0. -0.0008(5) 0.0098(6) 0. 0.0116(6)
  Na1   0.0497(14) -0.0063(8) 0.0019(9) 0.0186(9) 0.0002(7) 0.0182(9)
  Na2   0.0121(9) -0.0025(7) -0.0016(7) 0.0311(12) 0.0007(7) 0.0165(10)
  Na3   0.0103(15) 0. 0.0073(15) 0.0928(32) 0. 0.0425(24)
  O1    0.0147(32) 0. -0.0040(27) 0.2899(182) 0. 0.0313(40)
  O2    0.0120(15) -0.0001(10) -0.0010(11) 0.0179(14) 0.0008(11) 0.0095(14)
  O3    0.0176(18) 0.0030(12) 0.0004(14) 0.0215(16) -0.0003(12) 0.0160(16)
  O4    0.0082(17) -0.0001(10) -0.0010(13) 0.0145(14) 0.0024(11) 0.0190(18)
  O5    0.0138(13) -0.0023(11) -0.0013(10) 0.0097(12) 0.0010(11) 0.0112(14)
  O6    0.0083(16) -0.0011(10) -0.0016(13) 0.0126(13) 0.0023(11) 0.0148(16)
  O7    0.0099(13) 0.0011(10) 0.0020(11) 0.0099(12) 0.0033(12) 0.0225(15)
  O8    0.0043(17) 0. -0.0047(16) 0.019(2) 0. 0.0164(21)
  O9    0.0286(26) 0. 0.0057(21) 0.0214(22) 0. 0.0153(21)
_refine_ls_R_factor_all            0.025