#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001627.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_1001627
_chemical_name_systematic          'Sodium phosphate tungstate (1.7/4/14)'
_chemical_formula_structural       'Na1.7 (P O2)4 (W O3)14'
_chemical_formula_sum              'Na1.7 O50 P4 W14'
_publ_section_title
;
Na(x) P4 W14 O50: The sodium m=7 member of the monophosphate tungsten
bronze series A(x)(P O2)4 (W O3)2m
;
loop_
_publ_author_name
  'Lamire, M'
  'Labbe, P'
  'Goreaud, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    66
_journal_year                      1987
_journal_page_first                64
_journal_page_last                 72
_cell_length_a                     6.575(2)
_cell_length_b                     5.304(1)
_cell_length_c                     27.07599(300)
_cell_angle_alpha                  89.62(1)
_cell_angle_beta                   96.17(1)
_cell_angle_gamma                  90.26(1)
_cell_volume                       938.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'A -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x,1/2+y,1/2+z'
  '-x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    6.000
  P4+    4.000
  O2-   -2.000
  Na0    0.000
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
  W1    W6+    2 a 0. 0. 0. 1.  0 d
  W2    W6+    4 i 0.69794(5) 0.49951(5) 0.054470(9) 1.  0 d
  W3    W6+    4 i 0.39771(4) 0.99115(5) 0.111450(9) 1.  0 d
  W4    W6+    4 i 0.08628(4) 0.49454(4) 0.167630(8) 1.  0 d
  P1    P4+    4 i 0.2046(2) 0.5227(3) 0.29191(6) 1.  0 d
  O1    O2-    4 i 0.192(1) -0.006(1) 0.0597(2) 1.  0 d
  O2    O2-    2 e 0.5 0.5 0. 1.  0 d
  O3    O2-    4 i 0.8225(8) 0.7865(9) 0.0327(2) 1.  0 d
  O4    O2-    4 i 0.8654(7) 0.2810(8) 0.0237(2) 1.  0 d
  O5    O2-    4 i 0.5209(7) 0.7085(8) 0.0927(2) 1.  0 d
  O6    O2-    4 i 0.5639(8) 0.2117(9) 0.0834(2) 1.  0 d
  O7    O2-    4 i 0.901(1) 0.495(1) 0.1139(2) 1.  0 d
  O8    O2-    4 i 0.2204(8) 0.7774(8) 0.1523(2) 1.  0 d
  O9    O2-    4 i 0.2654(8) 0.2775(9) 0.1459(2) 1.  0 d
  O10   O2-    4 i 0.585(1) .000(1) 0.1779(3) 1.  0 d
  O11   O2-    4 i 0.2500(9) 0.490(1) 0.2380(2) 1.  0 d
  O12   O2-    4 i 0.1208(9) 0.792(1) 0.2965(2) 1.  0 d
  O13   O2-    4 i 0.055(1) 0.316(2) 0.3042(3) 1.  0 d
  Na1   Na0    4 i 0.330(3) 0.012(3) 0.2368(6) 0.425  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
  W1    0.0040(1) -0.00014(6) 0.00097(6) 0.00430(9) 0.00040(6) 0.00407(9)
  W2    0.00361(7) -0.00008(4) 0.00066(5) 0.00384(7) 0.00016(4) 0.00346(6)
  W3    0.00340(8) 0.00016(4) 0.00042(5) 0.00389(7) 0.00012(4) 0.00318(6)
  W4    0.00375(6) 0.00005(4) 0.00071(4) 0.00387(6) 0.00007(3) 0.00265(6)
_refine_ls_R_factor_all            0.036