#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001369.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_1001369
_chemical_name_systematic          'Sodium molybdenum(III) diphosphate'
_chemical_formula_structural       'Na Mo (P2 O7)'
_chemical_formula_sum              'Mo Na O7 P2'
_publ_section_title
;
A Mo(III) Phosphate with a Cage Structure: Na Mo P~2~ O~7~
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    76
_journal_year                      1988
_journal_page_first                131
_journal_page_last                 135
_cell_length_a                     7.4195(3)
_cell_length_b                     8.1084(4)
_cell_length_c                     9.7598(4)
_cell_angle_alpha                  90
_cell_angle_beta                   111.868(3)
_cell_angle_gamma                  90
_cell_volume                       544.9
_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
  Mo3+   3.000
  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   Mo3+   4 e 0.25843(2) 0.00547(2) 0.24845(1) 1.  0 d
  P1    P5+    4 e 0.07446(6) 0.25293(6) 0.45875(5) 1.  0 d
  P2    P5+    4 e -0.32763(6) 0.21689(6) 0.45738(5) 1.  0 d
  Na1   Na1+   4 e 0.28421(23) 0.48235(22) 0.28787(19) 1.  0 d
  O1    O2-    4 e 0.53989(21) 0.08981(20) 0.35713(17) 1.  0 d
  O2    O2-    4 e 0.30868(25) -0.20968(18) 0.38279(15) 1.  0 d
  O3    O2-    4 e 0.17033(27) 0.12870(21) 0.39527(19) 1.  0 d
  O4    O2-    4 e -0.02348(20) -0.08760(17) 0.13034(16) 1.  0 d
  O5    O2-    4 e 0.19160(26) 0.22060(18) 0.12102(16) 1.  0 d
  O6    O2-    4 e 0.37151(22) -0.10667(18) 0.09997(16) 1.  0 d
  O7    O2-    4 e -0.12504(21) 0.16453(19) 0.44471(19) 1.  0 d
_refine_ls_R_factor_all            0.035