#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001643.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_1001643
_chemical_name_systematic          'Trisodium tetramolybdo(V)pentaphosphate(V)'
_chemical_formula_structural       'Na3 (Mo4 P5 O24)'
_chemical_formula_sum              'Mo4 Na3 O24 P5'
_publ_section_title
;
A sodium Mo(V) monophosphate with a tunnel structure: Na3 (Mo O)4 (P
O4)5
;
loop_
_publ_author_name
  'Leclaire, A'
  'Hoareau, T'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    114
_journal_year                      1995
_journal_page_first                543
_journal_page_last                 549
_cell_length_a                     16.78899(100)
_cell_length_b                     8.500(1)
_cell_length_c                     16.36099(100)
_cell_angle_alpha                  90
_cell_angle_beta                   126.34(1)
_cell_angle_gamma                  90
_cell_volume                       1880.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  P5+    5.000
  Na1+   1.000
  O2-   -2.000
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
  Mo1   Mo5+   8 f 0.13119(1) 0.05912(1) 0.98397(1) 1.  0 d
  Mo2   Mo5+   8 f 0.09579(1) 0.43449(2) 0.18077(1) 1.  0 d
  P1    P5+    8 f 0.54982(2) 0.25494(5) 0.04157(2) 1.  0 d
  P2    P5+    8 f 0.36614(2) 0.07679(5) 0.10400(2) 1.  0 d
  P3    P5+    4 e 0. 0.14788(6) 0.25 1.  0 d
  Na1   Na1+   8 f 0.35650(8) 0.3447(2) 0.23134(8) 1.  0 d
  Na2   Na1+   8 f 0.2308(2) 0.2242(3) 0.4257(3) 0.5  0 d
  O1    O2-    8 f 0.1795(1) 0.1308(2) 0.0984(1) 1.  0 d
  O2    O2-    8 f 0.14381(9) 0.2459(2) 0.91727(9) 1.  0 d
  O3    O2-    8 f 0.11417(7) 0.8355(2) 0.01562(8) 1.  0 d
  O4    O2-    8 f 0.98761(7) 0.1188(2) 0.91997(8) 1.  0 d
  O5    O2-    8 f 0.26786(7) -0.0080(2) 0.02360(9) 1.  0 d
  O6    O2-    8 f 0.07523(9) -0.0426(2) 0.83912(8) 1.  0 d
  O7    O2-    8 f 0.21406(8) 0.3844(2) 0.2363(1) 1.  0 d
  O8    O2-    8 f 0.03872(8) 0.3285(2) 0.04909(8) 1.  0 d
  O9    O2-    8 f 0.0604(1) 0.2482(2) 0.2279(1) 1.  0 d
  O10   O2-    8 f 0.11531(8) 0.5700(2) 0.29214(8) 1.  0 d
  O11   O2-    8 f 0.11499(8) 0.6401(2) 0.12883(8) 1.  0 d
  O12   O2-    8 f 0.94694(8) 0.5027(2) 0.10368(9) 1.  0 d
_refine_ls_R_factor_all            0.02