#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001730.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_1001730
_chemical_name_systematic          'Sodium dimolybdo(V)molybdotriphosphate(V)'
_chemical_formula_structural       'Na (Mo3 P3 O16)'
_chemical_formula_sum              'Mo3 Na O16 P3'
_publ_section_title
;
A molybdenophosphate with a mixed valence of molybdenum, Mo(VI) -
Mo(V): Na Mo3 P3 O16
;
loop_
_publ_author_name
  'Costentin, G'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    95
_journal_year                      1991
_journal_page_first                168
_journal_page_last                 175
_cell_length_a                     6.4023(6)
_cell_length_b                     7.6097(10)
_cell_length_c                     12.7395(14)
_cell_angle_alpha                  80.031(11)
_cell_angle_beta                   79.039(9)
_cell_angle_gamma                  83.517(11)
_cell_volume                       598.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  Mo6+   6.000
  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+   2 i 0.20382(7) 0.21539(6) 0.54109(4) 1.  0 d
  Mo2   Mo5+   2 i 0.40953(8) 0.75135(6) 0.16255(4) 1.  0 d
  Mo3   Mo6+   2 i 0.05866(7) 0.20623(6) 0.14284(4) 1.  0 d
  P1    P5+    2 i 0.5726(2) 0.1656(2) 0.1026(1) 1.  0 d
  P2    P5+    2 i 0.3077(2) 0.8543(2) 0.4210(1) 1.  0 d
  P3    P5+    2 i 0.0645(2) 0.4818(2) 0.3166(1) 1.  0 d
  Na1   Na1+   2 i 0.5981(5) 0.3333(5) 0.3316(3) 1.  0 d
  O1    O2-    2 i 0.1922(8) 0.0498(6) 0.6451(4) 1.  0 d
  O2    O2-    2 i -0.1002(7) 0.2238(6) 0.5216(4) 1.  0 d
  O3    O2-    2 i 0.5179(6) 0.2567(5) 0.5220(3) 1.  0 d
  O4    O2-    2 i 0.3039(7) 0.0525(5) 0.4278(3) 1.  0 d
  O5    O2-    2 i 0.1366(6) 0.4249(5) 0.6224(3) 1.  0 d
  O6    O2-    2 i 0.2269(6) 0.4094(5) 0.3892(3) 1.  0 d
  O7    O2-    2 i 0.0872(8) 0.3130(7) 0.0163(4) 1.  0 d
  O8    O2-    2 i -0.0206(6) 0.3298(5) 0.2735(3) 1.  0 d
  O9    O2-    2 i -0.2587(6) 0.2028(5) 0.1665(3) 1.  0 d
  O10   O2-    2 i 0.1266(7) -0.0145(6) 0.1344(4) 1.  0 d
  O11   O2-    2 i 0.3575(6) 0.2384(5) 0.1630(3) 1.  0 d
  O12   O2-    2 i 0.6057(7) 0.5952(6) 0.1821(4) 1.  0 d
  O13   O2-    2 i 0.3770(7) 0.7329(5) 0.0120(3) 1.  0 d
  O14   O2-    2 i 0.1603(7) 0.6064(6) 0.2160(3) 1.  0 d
  O15   O2-    2 i 0.3542(8) 0.8408(6) 0.3012(3) 1.  0 d
  O16   O2-    2 i 0.5772(6) 0.9652(5) 0.1015(3) 1.  0 d
_refine_ls_R_factor_all            0.032