#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001852.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_1001852
_chemical_name_systematic          'Rubidium molybdophosphatosilicate *'
_chemical_formula_structural       'Rb (Mo3 P5.8 Si2 O25)'
_chemical_formula_sum              'Mo3 O25 P5.8 Rb Si2'
_publ_section_title
;
A molybdosilicophosphate with an intersecting - tunnel structure, which
exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)
;
loop_
_publ_author_name
  'Leclaire, A'
  'Monier, J C'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    40
_journal_year                      1984
_journal_page_first                180
_journal_page_last                 185
_cell_length_a                     8.2905(10)
_cell_length_b                     8.2905(10)
_cell_length_c                     17.4390(23)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1038.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -3 1 c'
_symmetry_Int_Tables_number        163
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  '-x,y-x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,1/2-z'
  'x,x-y,1/2-z'
  'y-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  Rb1+   1.000
  P5+    5.000
  Si4+   4.000
  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   Mo4+   4 f 0.3333 -0.3333 0.02239(3) 1.  0 d
  Mo2   Mo4+   2 d -0.3333 0.3333 0.25 1.  0 d
  Rb1   Rb1+   2 c 0.3333 -0.3333 0.25 1.  0 d
  P1    P5+   12 i 0.37854(12) 0.32971(16) 0.11067(5) 0.97  0 d
  Si1   Si4+   4 e 0. 0. 0.09078(10) 1.  0 d
  O1    O2-   12 i 0.11371(44) -0.40782(46) 0.09504(20) 1.  0 d
  O2    O2-   12 i -0.18867(47) 0.24728(46) 0.45370(18) 1.  0 d
  O3    O2-   12 i 0.46868(146) 0.33401(203) 0.18721(37) 1.  0 d
  O4    O2-    2 b 0. 0. 0. 1.  0 d
  O5    O2-   12 i 0.03300(41) -0.16308(39) 0.12389(20) 1.  0 d
_refine_ls_R_factor_all            0.031