#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001746.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_1001746
_chemical_name_systematic
;
Rubidium phosphorus tungsten oxide (.5/8/8/40)
;
_chemical_formula_structural       'Rb.5 P8 W8 O40'
_chemical_formula_sum            'O40 P8 Rb0.5 W8'
_[local]_cod_chemical_formula_sum_orig 'O40 P8 Rb.5 W8'
_publ_section_title
;
Rbx P8 W8 O40: Un bronze-diphosphate de tungstene a tunnels octagonaux.
Etude structurale comparee avec Cs P8 W8 O40
;
loop_
_publ_author_name
  'Lamire, M'
  'Labbe, P'
  'Goreaud, M'
  'Raveau, B'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    24
_journal_year                      1987
_journal_page_first                153
_journal_page_last                 164
_cell_length_a                     13.007(1)
_cell_length_b                     12.325(2)
_cell_length_c                     5.2829(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       846.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'C c m 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb0    0.000
  W5+    5.000
  P5+    5.000
  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
  Rb1   Rb0    8 b 0.046(1) 0.467(2) 0.275(4) 0.0625  0 d
  W1    W5+    8 b 0.40262(1) 0.35031(1) 0.25 1.  0 d
  P1    P5+    8 b 0.2707(1) 0.1196(1) 0.255(1) 1.  0 d
  O1    O2-    8 b 0.0097(6) 0.1685(3) 0.490(2) 1.  0 d
  O2    O2-    8 b 0.2224(4) 0.1314(4) 0.532(1) 1.  0 d
  O3    O2-    8 b 0.1950(5) 0.1345(5) 0.059(1) 1.  0 d
  O4    O2-    4 a 0.4182(4) 0.5 0.240(5) 1.  0 d
  O5    O2-    8 b 0.3662(3) 0.1890(3) 0.232(2) 1.  0 d
  O6    O2-    4 a 0.3170(4) 0. 0.262(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Rb1   0.016(3) -0.020(5) -0.008(4) 0.09(1) -0.004(6) 0.03(1)
  W1    0.00624(5) -0.00015(4) 0.00004(3) 0.00492(5) -0.0003(3) 0.00590(5)
  P1    0.0075(4) -0.0003(3) -0.004(2) 0.0057(3) 0.003(2) 0.0163(5)
  O1    0.013(3) -0.001(1) -0.002(2) 0.010(1) -0.001(1) 0.008(3)
  O2    0.009(1) 0.002(1) 0.004(1) 0.014(2) -0.001(1) 0.011(2)
  O3    0.012(2) 0.001(1) -0.005(2) 0.017(2) 0.001(2) 0.017(2)
  O4    0.009(1) 0. -0.002(2) 0.005(1) 0. 0.002(5)
  O5    0.010(1) -0.0024(8) 0.001(1) 0.0059(9) .000(1) 0.002(4)
  O6    0.011(2) 0. -0.012(4) 0.005(1) 0. 0.015(3)
_refine_ls_R_factor_all            0.022