#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001446.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_1001446
_chemical_name_systematic          'Sodium dimolybdo(V)triphosphate - $-zeta'
_chemical_formula_structural       'Na (Mo2 P3 O13)'
_chemical_formula_sum              'Mo2 Na O13 P3'
_publ_section_title
;
$-zeta-NaMo~2~P~3~O~13~, a second form of pentavalent molybdenum sodium
phosphate
;
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                    89
_journal_year                      1990
_journal_page_first                31
_journal_page_last                 38
_cell_length_a                     6.3682(5)
_cell_length_b                     22.2546(11)
_cell_length_c                     8.6172(8)
_cell_angle_alpha                  90
_cell_angle_beta                   126.139(7)
_cell_angle_gamma                  90
_cell_volume                       986.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '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+   4 e 0.2559(1) 0.20833(4) 0.04173(9) 1.  0 d
  Mo2   Mo5+   4 e 0.5520(1) 0.43650(4) 0.2793(1) 1.  0 d
  P1    P5+    4 e 0.6439(4) 0.2964(1) 0.4170(3) 1.  0 d
  P2    P5+    4 e 0.5319(4) 0.5827(1) 0.1516(3) 1.  0 d
  P3    P5+    4 e 0.0208(4) 0.5995(1) 0.7976(3) 1.  0 d
  Na1   Na1+   4 e 0.9661(9) 0.1306(3) 0.3016(7) 1.  0 d
  O1    O2-    4 e 0.189(2) 0.2764(4) -0.057(1) 1.  0 d
  O2    O2-    4 e 0.578(1) 0.1876(4) 0.0600(9) 1.  0 d
  O3    O2-    4 e -0.060(1) 0.2076(5) 0.046(1) 1.  0 d
  O4    O2-    4 e 0.059(1) 0.1608(4) 0.7953(9) 1.  0 d
  O5    O2-    4 e 0.510(1) 0.2376(3) 0.314(1) 1.  0 d
  O6    O2-    4 e 0.309(1) 0.1243(4) 0.180(1) 1.  0 d
  O7    O2-    4 e 0.716(2) 0.4408(5) 0.519(1) 1.  0 d
  O8    O2-    4 e 0.482(1) 0.5225(4) 0.209(1) 1.  0 d
  O9    O2-    4 e 0.553(1) 0.3475(3) 0.2691(9) 1.  0 d
  O10   O2-    4 e 0.186(1) 0.4327(4) 0.200(1) 1.  0 d
  O11   O2-    4 e 0.868(1) 0.4418(4) 0.2770(9) 1.  0 d
  O12   O2-    4 e 0.366(1) 0.4229(4) -0.0332(8) 1.  0 d
  O13   O2-    4 e 0.247(1) 0.6130(4) 0.0188(9) 1.  0 d
_refine_ls_R_factor_all            0.062
_cod_database_code 1001446