#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001445.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_1001445
_chemical_name_systematic          'Sodium dimolybdo(V)triphosphate - $-epsilon'
_chemical_formula_structural       'Na (Mo2 P3 O13)'
_chemical_formula_sum              'Mo2 Na O13 P3'
_publ_section_title
;
$-epsilon-NaMo~2~P~3~O~13~, a new structural form of the Mo(V)
phosphates series AMo~2~^V^P~3~O~13~
;
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                    89
_journal_year                      1990
_journal_page_first                10
_journal_page_last                 15
_cell_length_a                     6.352(3)
_cell_length_b                     7.448(5)
_cell_length_c                     10.991(6)
_cell_angle_alpha                  75.08(5)
_cell_angle_beta                   85.33(4)
_cell_angle_gamma                  79.10(4)
_cell_volume                       493.1
_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
  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 0.21573(3) 0.21226(2) 0.08508(2) 1.  0 d
  Mo2   Mo5+   2 i 0.24357(3) 0.19432(2) 0.59317(2) 1.  0 d
  P1    P5+    2 i 0.74282(8) 0.19750(8) 0.66237(5) 1.  0 d
  P2    P5+    2 i 0.11903(8) 0.47629(7) 0.30773(5) 1.  0 d
  P3    P5+    2 i 0.73572(8) 0.07237(7) 0.10861(5) 1.  0 d
  Na1   Na1+   2 i 0.6551(5) 0.4024(4) 0.2543(4) 1.  0 d
  O1    O2-    2 i 0.2362(4) 0.3698(3) -0.0520(2) 1.  0 d
  O2    O2-    2 i 0.5241(3) 0.2008(2) 0.1314(2) 1.  0 d
  O3    O2-    2 i 0.2706(3) -0.0145(2) 0.0139(2) 1.  0 d
  O4    O2-    2 i 0.2421(3) -0.0047(3) 0.2545(2) 1.  0 d
  O5    O2-    2 i -0.0956(3) 0.1978(3) 0.1008(2) 1.  0 d
  O6    O2-    2 i 0.1279(3) 0.3923(3) 0.1969(2) 1.  0 d
  O7    O2-    2 i 0.3176(4) -0.0254(3) 0.5786(2) 1.  0 d
  O8    O2-    2 i -0.0722(3) 0.2142(3) 0.5643(2) 1.  0 d
  O9    O2-    2 i 0.2194(3) 0.1049(3) 0.7831(2) 1.  0 d
  O10   O2-    2 i 0.5274(3) 0.2743(3) 0.6003(2) 1.  0 d
  O11   O2-    2 i 0.2603(3) 0.3473(3) 0.4128(2) 1.  0 d
  O12   O2-    2 i 0.1088(3) 0.4585(2) 0.6498(2) 1.  0 d
  O13   O2-    2 i 0.2375(3) 0.6553(2) 0.2558(2) 1.  0 d
_refine_ls_R_factor_all            0.033
_cod_database_code 1001445