#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001614.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_1001614
_chemical_name_systematic          'Rubidium tecto-molybdophosphate hydrate *'
_chemical_formula_structural       'Rb (Mo2 P2 O10) (H2 O)0.9'
_chemical_formula_sum              'H1.8 Mo2 O10.9 P2 Rb'
_publ_section_title
;
The mixed valent molybdenum monophosphate RbMo~2~P~2~O~10~.(1-x)H~2~O:
an intersecting tunnel structure isotypic with leucophosphite
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                177
_journal_page_last                 183
_cell_length_a                     9.789(1)
_cell_length_b                     9.752(1)
_cell_length_c                     12.347(1)
_cell_angle_alpha                  90
_cell_angle_beta                   128.81(1)
_cell_angle_gamma                  90
_cell_volume                       918.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.79
_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
  Mo4+   4.500
  P5+    5.000
  Rb1+   1.000
  O2-   -2.000
  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   Mo4+   4 e 0.24602(9) 0.1966(1) 0.16663(8) 1.  0 d
  Mo2   Mo4+   4 e -0.01442(9) 0.0319(1) 0.39763(7) 1.  0 d
  P1    P5+    4 e 0.1526(3) 0.3084(3) 0.3593(2) 1.  0 d
  P2    P5+    4 e 0.6313(3) 0.0142(3) 0.3403(2) 1.  0 d
  Rb1   Rb1+   4 e 0.6475(2) 0.3215(2) 0.1264(1) 0.85  0 d
  Rb2   Rb1+   4 e 0.662(2) 0.182(2) 0.038(1) 0.1  0 d
  Rb3   Rb1+   2 b 0.5 0. 0. 0.1  0 d
  O1    O2-    4 e 0.114(1) 0.066(1) 0.1273(8) 1.  0 d
  O2    O2-    4 e 0.2818(8) 0.2524(9) 0.3394(7) 1.  0 d
  O3    O2-    4 e 0.2639(8) 0.1608(9) 0.0150(7) 1.  0 d
  O4    O2-    4 e 0.0647(8) 0.3501(8) 0.0589(6) 1.  0 d
  O5    O2-    4 e 0.4759(9) 0.0986(9) 0.3000(7) 1.  0 d
  O6    O2-    4 e 0.4251(8) 0.3709(9) 0.2165(7) 1.  0 d
  O7    O2-    4 e 0.0063(8) 0.2066(9) 0.3144(7) 1.  0 d
  O8    O2-    4 e -0.0693(8) -0.0610(9) 0.2254(7) 1.  0 d
  O9    O2-    4 e 0.2391(8) -0.0087(8) 0.4971(6) 1.  0 d
  O10   O2-    4 e -0.2676(8) 0.0822(9) 0.2943(6) 1.  0 d
  O11   O2-    4 e 0.753(1) 0.338(1) 0.488(1) 0.9  0 d
  H1    H1+    4 e -1. -1. -1. 1.8  0 dum
_refine_ls_R_factor_all            0.043
_cod_database_code 1001614