#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001408.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_1001408
_chemical_name_systematic
;
Tetrarubidium octamolybenum(V) dodecaphosphate oxide
;
_chemical_formula_structural       'Rb4 Mo8 P12 O52'
_chemical_formula_sum              'Mo8 O52 P12 Rb4'
_publ_section_title
;
Rb~4~ Mo~8~ P~12~ O~52~, a Molybdenophosphate of the Cs~4~ Mo~8~ P~12~
O~52~ Type: Structure and Properties of Host Framework
;
loop_
_publ_author_name
  'Riou, D'
  'Goreaud, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    79
_journal_year                      1989
_journal_page_first                99
_journal_page_last                 106
_cell_length_a                     6.3847(9)
_cell_length_b                     19.088(2)
_cell_length_c                     9.7366(9)
_cell_angle_alpha                  90
_cell_angle_beta                   107.05(1)
_cell_angle_gamma                  90
_cell_volume                       1134.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Mo5+   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   Rb1+   2 a 0.2274(3) 0.16 0.0156(3) 1.  0 d
  Rb2   Rb1+   2 a 0.7841(3) 0.4912(1) 0.3647(2) 1.  0 d
  Mo1   Mo5+   2 a 0.1392(2) 0.49349(6) 0.0716(1) 1.  0 d
  Mo2   Mo5+   2 a 0.5618(2) 0.03325(5) 0.3738(1) 1.  0 d
  Mo3   Mo5+   2 a 0.6390(2) 0.31919(5) 0.0569(3) 1.  0 d
  Mo4   Mo5+   2 a 0.9374(2) 0.28447(5) 0.6091(1) 1.  0 d
  P1    P5+    2 a 0.0945(5) 0.3330(2) 0.9598(3) 1.  0 d
  P2    P5+    2 a 0.7385(5) 0.1231(2) 0.6896(3) 1.  0 d
  P3    P5+    2 a 0.5955(4) 0.4817(2) 0.9699(3) 1.  0 d
  P4    P5+    2 a 0.7566(5) 0.1925(2) 0.2965(3) 1.  0 d
  P5    P5+    2 a 0.0153(5) 0.0682(2) 0.2864(3) 1.  0 d
  P6    P5+    2 a 0.4810(5) 0.2478(2) 0.6985(3) 1.  0 d
  O1    O2-    2 a 0.881(1) 0.0303(4) 0.3690(8) 1.  0 d
  O2    O2-    2 a 0.630(1) 0.2846(5) 0.6212(9) 1.  0 d
  O3    O2-    2 a 0.941(1) 0.3058(4) 0.0397(8) 1.  0 d
  O4    O2-    2 a 0.965(1) 0.0538(5) 0.1297(9) 1.  0 d
  O5    O2-    2 a 0.254(1) 0.0590(4) 0.3719(9) 1.  0 d
  O6    O2-    2 a 0.324(1) 0.3123(4) 0.0517(8) 1.  0 d
  O7    O2-    2 a 0.900(1) 0.1731(4) 0.6591(8) 1.  0 d
  O8    O2-    2 a 0.535(1) 0.2651(4) 0.8557(9) 1.  0 d
  O9    O2-    2 a 0.244(1) 0.2570(4) 0.6112(9) 1.  0 d
  O10   O2-    2 a 0.596(1) 0.1433(5) 0.3278(9) 1.  0 d
  O11   O2-    2 a 0.047(1) 0.2941(5) 0.8178(8) 1.  0 d
  O12   O2-    2 a 0.827(1) 0.2515(4) 0.4044(8) 1.  0 d
  O13   O2-    2 a 0.445(1) 0.5004(5) 0.0617(8) 1.  0 d
  O14   O2-    2 a 0.826(1) 0.0926(5) 0.8410(9) 1.  0 d
  O15   O2-    2 a 0.587(1) 0.4056(5) 0.9283(9) 1.  0 d
  O16   O2-    2 a 0.662(1) 0.0650(5) 0.5843(9) 1.  0 d
  O17   O2-    2 a 0.672(1) 0.2225(4) 0.1476(8) 1.  0 d
  O18   O2-    2 a 0.525(1) 0.1646(5) 0.6867(9) 1.  0 d
  O19   O2-    2 a 0.977(1) 0.1501(4) 0.2977(8) 1.  0 d
  O20   O2-    2 a 0.710(1) 0.3652(5) 0.2075(9) 1.  0 d
  O21   O2-    2 a 0.069(1) 0.4123(4) 0.9335(8) 1.  0 d
  O22   O2-    2 a 0.934(1) 0.3671(5) 0.5632(9) 1.  0 d
  O23   O2-    2 a 0.203(1) 0.4468(5) 0.220(1) 1.  0 d
  O24   O2-    2 a 0.464(1) 0.0296(5) 0.1611(9) 1.  0 d
  O25   O2-    2 a 0.175(1) 0.0031(4) 0.9352(8) 1.  0 d
  O26   O2-    2 a 0.449(1) 0.4494(5) 0.585(1) 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   0.0346(8) -0.0104(6) -0.0207(8) 0.0205(6) 0.0123(7) 0.071(1)
  Rb2   0.0486(8) 0.0019(9) 0.0045(6) 0.0385(8) -0.0103(7) 0.0178(6)
  Mo1   0.0045(3) 0.0012(4) 0.0019(2) 0.0076(3) -0.0001(4) 0.0066(3)
  Mo2   0.0045(3) -0.0005(4) 0.0017(3) 0.0051(3) -0.0008(4) 0.0071(3)
  Mo3   0.0053(3) 0.0012(4) 0.0014(3) 0.0069(3) 0.0008(4) 0.0063(3)
  Mo4   0.0066(3) -0.0003(4) 0.0010(3) 0.0079(3) -0.0005(4) 0.0052(3)
  P1    0.011(1) -0.0014(9) 0.0035(9) 0.001(1) -0.002(1) 0.010(1)
  P2    0.007(1) .000(1) 0.0014(9) 0.008(1) 0.003(1) 0.004(1)
  P3    0.003(1) -0.001(1) 0.0006(8) 0.015(1) 0.002(1) 0.004(1)
  P4    0.007(1) -0.003(1) 0.0018(9) 0.005(1) -0.004(1) 0.009(1)
  P5    0.008(1) 0.004(1) 0.0027(9) 0.008(1) 0.001(1) 0.009(1)
  P6    0.006(1) -0.003(1) 0.0025(9) 0.010(1) -0.002(1) 0.006(1)
_refine_ls_R_factor_all            0.033
_cod_database_code 1001408