#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001598.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_1001598
_chemical_name_systematic          'Silver phyllo-molybdophosphate *'
_chemical_formula_structural       'Ag (Mo3 P2 O14)'
_chemical_formula_sum              'Ag Mo3 O14 P2'
_publ_section_title
;
New mixed-valent molybdenum monophosphates with the KMo~3~P~2~O~14~
structure
;
loop_
_publ_author_name
  'Borel, M M'
  'Guesdon, A'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    620
_journal_year                      1994
_journal_page_first                569
_journal_page_last                 573
_cell_length_a                     8.174(1)
_cell_length_b                     6.392(1)
_cell_length_c                     10.550(1)
_cell_angle_alpha                  90
_cell_angle_beta                   111.66(1)
_cell_angle_gamma                  90
_cell_volume                       512.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.4
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  Mo6+   6.000
  P5+    5.000
  Ag1+   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 e 0.24667(6) 0.25 0.00951(5) 1.  0 d
  Mo2   Mo6+   2 e 0.26239(6) 0.25 0.33002(5) 1.  0 d
  Mo3   Mo6+   2 e 0.83041(6) 0.25 0.37756(5) 1.  0 d
  P1    P5+    2 e 0.8443(2) 0.25 0.0618(1) 1.  0 d
  P2    P5+    2 e 0.1202(3) 0.75 0.3002(1) 1.  0 d
  Ag1   Ag1+   2 e 0.49748(7) 0.75 0.25652(6) 1.  0 d
  O1    O2-    2 e 0.4030(6) 0.25 -0.0565(5) 1.  0 d
  O2    O2-    2 e 0.0356(6) 0.25 0.8342(4) 1.  0 d
  O3    O2-    4 f 0.2297(4) 0.5602(5) 0.0300(3) 1.  0 d
  O4    O2-    2 e 0.3731(5) 0.25 0.2039(4) 1.  0 d
  O5    O2-    2 e 0.0459(5) 0.25 0.1155(4) 1.  0 d
  O6    O2-    2 e 0.4363(5) 0.25 0.4770(4) 1.  0 d
  O7    O2-    2 e 0.0711(5) 0.25 0.3862(4) 1.  0 d
  O8    O2-    4 f 0.2403(4) 0.5613(4) 0.3100(3) 1.  0 d
  O9    O2-    4 f 0.7066(4) 0.0337(6) 0.3683(3) 1.  0 d
  O10   O2-    2 e 0.7767(5) 0.25 0.1769(4) 1.  0 d
  O11   O2-    2 e 0.9474(5) 0.25 0.5827(4) 1.  0 d
_refine_ls_R_factor_all            0.026