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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008370.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_1008370
_chemical_name_systematic          'Bis(ammonium) molybdenyl diphosphate'
_chemical_formula_structural       '(N H4)2 (Mo O2) (P2 O7)'
_chemical_formula_sum              'H8 Mo N2 O9 P2'
_publ_section_title
;
Structure of an ammonium molybdenyl diphosphate (N H~4~)~2~ Mo O~2~
P~2~ O~7~
;
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    44
_journal_year                      1988
_journal_page_first                2046
_journal_page_last                 2048
_cell_length_a                     13.984(9)
_cell_length_b                     8.297(6)
_cell_length_c                     15.81(1)
_cell_angle_alpha                  90
_cell_angle_beta                   99.11(1)
_cell_angle_gamma                  90
_cell_volume                       1811.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  H1+    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   Mo6+   8 f 0.38558(1) 0.12662(2) 0.36163(1) 1.  0 d
  P1    P5+    8 f 0.37596(4) 0.07256(8) 0.15739(3) 1.  0 d
  P2    P5+    8 f 0.04204(4) 0.30821(7) 0.42872(3) 1.  0 d
  O1    O2-    8 f 0.3834(1) 0.0071(2) 0.24955(9) 1.  0 d
  O2    O2-    8 f 0.2836(1) 0.1586(3) 0.1272(1) 1.  0 d
  O3    O2-    8 f 0.4649(1) 0.1671(2) 0.1453(1) 1.  0 d
  O4    O2-    8 f 0.1270(1) 0.4135(2) 0.3997(1) 1.  0 d
  O5    O2-    8 f 0.0498(1) 0.4060(2) 0.0837(1) 1.  0 d
  O6    O2-    8 f 0.4232(1) 0.2277(2) 0.47647(9) 1.  0 d
  O7    O2-    8 f 0.0355(1) 0.1536(2) 0.3802(1) 1.  0 d
  O8    O2-    8 f 0.2785(1) 0.0508(3) 0.3806(1) 1.  0 d
  O9    O2-    8 f 0.3524(1) 0.3035(2) 0.3127(1) 1.  0 d
  N1    N3-    8 f 0.1385(2) 0.1489(3) 0.2318(1) 1.  0 d
  N2    N3-    8 f 0.3559(2) 0.4053(3) 0.0209(2) 1.  0 d
  H1    H1+    8 ? -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.021