#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001439.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_1001439
_chemical_name_systematic          'Sodium molybdenum diphosphate (.3/1/1)'
_chemical_formula_structural       'Na.3 Mo (P2 O7)'
_chemical_formula_sum            'Mo Na0.3 O7 P2'
_[local]_cod_chemical_formula_sum_orig 'Mo Na.3 O7 P2'
_publ_section_title
;
Na~x~MoP~2~O~7~, a mixed valence molybdenum diphosphate with a tunnel
structure
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    184
_journal_year                      1988
_journal_page_first                247
_journal_page_last                 255
_cell_length_a                     4.8813(6)
_cell_length_b                     7.0110(5)
_cell_length_c                     8.2563(4)
_cell_angle_alpha                  91.400(5)
_cell_angle_beta                   92.466(8)
_cell_angle_gamma                  106.551(9)
_cell_volume                       270.4
_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
  Mo4+   3.700
  P5+    5.000
  O2-   -2.000
  Na1+   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
  Mo1   Mo4+   1 a 0. 0. 0. 1.  0 d
  Mo2   Mo4+   1 h 0.5 0.5 0.5 1.  0 d
  P1    P5+    2 i -0.38075(9) 0.24019(6) 0.19526(5) 1.  0 d
  P2    P5+    2 i 0.02281(9) -0.36972(6) 0.25600(5) 1.  0 d
  O1    O2-    2 i -0.18760(33) 0.10297(22) 0.18306(18) 1.  0 d
  O2    O2-    2 i 0.10535(34) -0.19509(22) 0.14722(20) 1.  0 d
  O3    O2-    2 i 0.37337(30) 0.18907(22) 0.06736(19) 1.  0 d
  O4    O2-    2 i 0.12703(33) 0.32130(23) 0.59689(19) 1.  0 d
  O5    O2-    2 i 0.27468(35) 0.55597(26) 0.29875(19) 1.  0 d
  O6    O2-    2 i 0.52932(35) 0.24450(22) 0.36858(17) 1.  0 d
  O7    O2-    2 i -0.20427(31) 0.45792(20) 0.14898(17) 1.  0 d
  Na1   Na1+   2 i -0.0956(28) 0.0080(7) 0.4766(9) 0.3  0 d
_refine_ls_R_factor_all            0.03
_cod_database_code 1001439