#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001613.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_1001613
_chemical_name_systematic
;
Dirubidium dimolybdenum(V) bis(phosphate) trioxide
;
_chemical_formula_structural       'Rb2 Mo2 (P O4)2 O3'
_chemical_formula_sum              'Mo2 O11 P2 Rb2'
_publ_section_title                'An Mo^V^ monophosphate, Rb~2~Mo~2~P~2~O~11~'
loop_
_publ_author_name
  'Guesdon, A'
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    50
_journal_year                      1994
_journal_page_first                1852
_journal_page_last                 1854
_cell_length_a                     9.973(2)
_cell_length_b                     10.180(2)
_cell_length_c                     10.012(1)
_cell_angle_alpha                  90
_cell_angle_beta                   97.70(1)
_cell_angle_gamma                  90
_cell_volume                       1007.3
_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
  P5+    5.000
  Rb1+   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+   4 e 0.3458(1) 0.0854(1) 0.1344(1) 1.  0 d
  Mo2   Mo5+   4 e 0.0794(1) 0.3223(1) 0.1474(1) 1.  0 d
  P1    P5+    4 e 0.3968(3) 0.3743(4) 0.3171(3) 1.  0 d
  P2    P5+    4 e 0.1263(3) 0.0754(4) 0.3541(3) 1.  0 d
  Rb1   Rb1+   2 a 0. 0. 0. 1.  0 d
  Rb2   Rb1+   4 e 0.7620(2) 0.1852(2) 0.2901(2) 1.  0 d
  Rb3   Rb1+   4 e 0.5132(4) 0.0685(5) 0.5069(3) 0.5  0 d
  O1    O2-    4 e 0.2846(9) -0.058(1) 0.064(1) 1.  0 d
  O2    O2-    4 e 0.4286(9) 0.1493(9) -0.029(1) 1.  0 d
  O3    O2-    4 e 0.2681(9) 0.053(1) 0.317(1) 1.  0 d
  O4    O2-    4 e 0.5255(9) -0.004(1) 0.221(1) 1.  0 d
  O5    O2-    4 e 0.1952(9) 0.1957(9) 0.0958(9) 1.  0 d
  O6    O2-    4 e 0.4436(9) 0.255(1) 0.2434(9) 1.  0 d
  O7    O2-    4 e -0.070(1) 0.262(1) 0.068(1) 1.  0 d
  O8    O2-    4 e -0.0261(9) 0.478(1) 0.2232(9) 1.  0 d
  O9    O2-    4 e 0.1340(9) 0.4489(9) 0.0063(9) 1.  0 d
  O10   O2-    4 e 0.068(1) 0.216(1) 0.3227(9) 1.  0 d
  O11   O2-    4 e 0.2470(9) 0.4043(9) 0.2748(9) 1.  0 d
_refine_ls_R_factor_all            0.041