#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001729.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_1001729
_chemical_name_systematic
;
Potassium rubidium molybdenum oxide phosphate (0.9/1.1/2/3/2)
;
_chemical_formula_structural       'K0.88 Rb1.12 Mo2 O3 (P O4)2'
_chemical_formula_sum            'K0.88 Mo2 O11 P2 Rb1.12'
_[local]_cod_chemical_formula_sum_orig 'K.88 Mo2 O11 P2 Rb1.12'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the $-alpha-(K2 Mo2 O3 (P O4)2) structure
;
loop_
_publ_author_name
  'Guesdon, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    33
_journal_year                      1996
_journal_page_first                385
_journal_page_last                 396
_cell_length_a                     9.961(1)
_cell_length_b                     10.134(1)
_cell_length_c                     9.884(1)
_cell_angle_alpha                  90
_cell_angle_beta                   99.16(1)
_cell_angle_gamma                  90
_cell_volume                       985.0
_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
  K1+    1.000
  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 0.34525(8) 0.08083(7) 0.13282(8) 1.  0 d
  Mo2   Mo5+   4 e 0.07868(7) 0.31845(8) 0.14284(7) 1.  0 d
  P1    P5+    4 e 0.3987(2) 0.3702(2) 0.3182(2) 1.  0 d
  P2    P5+    4 e 0.1265(2) 0.0682(2) 0.3517(2) 1.  0 d
  K1    K1+    2 a 0. 0. 0. 1.  0 d
  Rb1   Rb1+   4 e 0.7559(1) 0.1883(1) 0.2728(1) 1.  0 d
  K2    K1+    4 e 0.5037(5) 0.0529(4) 0.5027(4) 0.38(1)  0 d
  Rb2   Rb1+   4 e 0.5037(5) 0.0529(4) 0.5027(4) 0.12(1)  0 d
  O1    O2-    4 e 0.2826(6) -0.0612(6) 0.0589(6) 1.  0 d
  O2    O2-    4 e 0.4353(6) 0.1502(5) -0.0237(6) 1.  0 d
  O3    O2-    4 e 0.2696(6) 0.0460(6) 0.3167(6) 1.  0 d
  O4    O2-    4 e 0.5253(6) -0.0072(6) 0.2248(6) 1.  0 d
  O5    O2-    4 e 0.1948(5) 0.1896(6) 0.0911(6) 1.  0 d
  O6    O2-    4 e 0.4454(6) 0.2477(6) 0.2462(6) 1.  0 d
  O7    O2-    4 e -0.0710(6) 0.2603(6) 0.0577(6) 1.  0 d
  O8    O2-    4 e -0.0271(6) 0.4681(6) 0.2259(6) 1.  0 d
  O9    O2-    4 e 0.1347(6) 0.4526(6) 0.0065(6) 1.  0 d
  O10   O2-    4 e 0.0693(6) 0.2076(6) 0.3159(6) 1.  0 d
  O11   O2-    4 e 0.2477(6) 0.3990(5) 0.2770(5) 1.  0 d
_refine_ls_R_factor_all            0.037
_cod_database_code 1001729