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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001628.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_1001628
_chemical_name_systematic
;
Silver dimolybdo(V) diphosphate phosphate - $-xi
;
_chemical_formula_structural       'Ag (Mo O)2 (P2 O7) (P O4)'
_chemical_formula_sum              'Ag Mo2 O13 P3'
_publ_section_title
;
A new silver molybdenum(V) phosphate: $-csi-Ag (Mo O)2 (P2 O7) (P O4)
;
loop_
_publ_author_name
  'Hoareau, T'
  'Borel, M - M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_coden_ASTM                CMCAEK
_journal_volume                    319
_journal_year                      1994
_journal_page_first                47
_journal_page_last                 52
_cell_length_a                     6.376(2)
_cell_length_b                     22.17299(200)
_cell_length_c                     8.718(2)
_cell_angle_alpha                  90
_cell_angle_beta                   126.1(2)
_cell_angle_gamma                  90
_cell_volume                       995.9
_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
  Mo5+   5.000
  Ag1+   1.000
  P5+    5.000
  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 0.26141(2) 0.20908(1) 0.04469(2) 1.  0 d
  Mo2   Mo5+   4 e 0.54754(2) 0.43771(1) 0.27710(2) 1.  0 d
  Ag1   Ag1+   4 e 0.95123(3) 0.12682(1) 0.30355(2) 1.  0 d
  P1    P5+    4 e 0.64993(7) 0.29621(2) 0.42079(5) 1.  0 d
  P2    P5+    4 e 0.53014(8) 0.58391(2) 0.14766(6) 1.  0 d
  P3    P5+    4 e 0.02104(7) 0.59975(2) 0.79449(6) 1.  0 d
  O1    O2-    4 e 0.1998(3) 0.27720(7) -0.0533(2) 1.  0 d
  O2    O2-    4 e 0.5872(2) 0.18886(7) 0.0641(2) 1.  0 d
  O3    O2-    4 e -0.0553(2) 0.21047(8) 0.0450(2) 1.  0 d
  O4    O2-    4 e 0.0666(3) 0.16031(7) 0.8019(2) 1.  0 d
  O5    O2-    4 e 0.5087(3) 0.23858(7) 0.3143(2) 1.  0 d
  O6    O2-    4 e 0.3172(3) 0.12392(7) 0.1812(2) 1.  0 d
  O7    O2-    4 e 0.7071(3) 0.44611(9) 0.5109(2) 1.  0 d
  O8    O2-    4 e 0.4689(3) 0.52362(7) 0.1948(2) 1.  0 d
  O9    O2-    4 e 0.5606(3) 0.34761(7) 0.2772(2) 1.  0 d
  O10   O2-    4 e 0.1807(2) 0.43326(8) 0.1980(2) 1.  0 d
  O11   O2-    4 e 0.8644(2) 0.44208(7) 0.2764(2) 1.  0 d
  O12   O2-    4 e 0.3589(2) 0.42096(8) -0.0346(2) 1.  0 d
  O13   O2-    4 e 0.2484(3) 0.61616(7) 0.0116(2) 1.  0 d
_refine_ls_R_factor_all            0.022