#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001641.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_1001641
_chemical_name_systematic
;
Nonacaesium tecto-trialumononamolybdo(V)undecaphosphate(V)
;
_chemical_formula_structural       'Cs9 Mo9 Al3 P11 O59'
_chemical_formula_sum              'Al3 Cs9 Mo9 O59 P11'
_publ_section_title
;
An aluminophosphate of molybdenum(V) with a tunnel structure: Cs9 Mo9
Al3 P11 O59
;
loop_
_publ_author_name
  'Guesdon, A'
  'Borel, M M'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    114
_journal_year                      1995
_journal_page_first                451
_journal_page_last                 458
_cell_length_a                     16.989(3)
_cell_length_b                     16.989(3)
_cell_length_c                     11.866(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2966.0
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.88
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Mo5+   5.000
  P5+    5.000
  Al3+   3.000
  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
  Cs1   Cs1+  12 i 0.14693(3) 0.52752(3) 0.45383(5) 1.  0 d
  Cs2   Cs1+  12 i 0.02678(5) 0.19754(6) 0.2644(2) 0.5  0 d
  Mo1   Mo5+   6 h 0.27147(5) 0.44017(5) 0.25 1.  0 d
  Mo2   Mo5+  12 i 0.27908(3) 0.23409(3) 0.36040(5) 1.  0 d
  P1    P5+    6 h 0.4469(1) 0.4138(2) 0.25 1.  0 d
  P2    P5+   12 i 0.3778(1) 0.1280(1) 0.4817(1) 1.  0 d
  P3    P5+    4 f 0.6667 0.3333 0.7138(5) 0.5  0 d
  P4    P5+    4 f 0.3333 0.6667 0.7057(6) 0.5  0 d
  Al1   Al3+   6 h 0.4873(2) 0.1551(2) 0.25 1.  0 d
  O1    O2-    6 h 0.1607(4) 0.4063(5) 0.25 1.  0 d
  O2    O2-    6 h 0.3169(5) 0.5747(5) 0.25 1.  0 d
  O3    O2-    6 h 0.2534(4) 0.3114(4) 0.25 1.  0 d
  O4    O2-   12 i 0.2857(3) 0.4460(3) 0.4189(4) 1.  0 d
  O5    O2-    6 h 0.4124(4) 0.4822(4) 0.25 1.  0 d
  O6    O2-   12 i 0.1699(4) 0.1494(3) 0.3759(5) 1.  0 d
  O7    O2-   12 i 0.2713(3) 0.3025(3) 0.5014(5) 1.  0 d
  O8    O2-   12 i 0.3402(3) 0.1924(3) 0.4757(4) 1.  0 d
  O9    O2-    6 h 0.3193(5) 0.1793(4) 0.25 1.  0 d
  O10   O2-   12 i 0.4130(3) 0.3543(3) 0.3554(4) 1.  0 d
  O11   O2-    6 h 0.5509(4) 0.4687(5) 0.25 1.  0 d
  O12   O2-   12 i 0.4308(3) 0.1318(3) 0.3777(4) 1.  0 d
  O13   O2-    4 f 0.6667 0.3333 0.588(2) 0.5  0 d
  O14   O2-    6 h 0.3055(5) 0.5722(5) 0.75 1.  0 d
  O15   O2-    4 f 0.3333 0.6667 0.579(2) 0.5  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1001641