#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001863.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_1001863
_chemical_name_systematic
;
Dipotassium heptacaesium tecto-nonamolybdo(V)trialumoundecaphosphate(V)
;
_chemical_formula_structural       'K2 Cs7 (Mo9 Al3 P11 O59)'
_chemical_formula_sum              'Al3 Cs7 K2 Mo9 O59 P11'
_publ_section_title
;
Significant structural disorganization in alkaline molybdenum(V)
aluminophosphates
;
loop_
_publ_author_name
  'Guesdon, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    7
_journal_year                      1995
_journal_page_first                1873
_journal_page_last                 1878
_cell_length_a                     16.952(2)
_cell_length_b                     16.952(2)
_cell_length_c                     11.833(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2944.9
_cell_formula_units_Z              2
_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
  K1+    1.000
  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
  K1    K1+   12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.333  0 d
  Cs1   Cs1+  12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.667  0 d
  Cs2   Cs1+  12 i 0.02728(9) 0.1981(1) 0.2632(4) 0.5  0 d
  Mo1   Mo5+   6 h 0.27303(8) 0.44149(8) 0.25 1.  0 d
  Mo2   Mo5+  12 i 0.27964(6) 0.23429(6) 0.36063(9) 1.  0 d
  P1    P5+    6 h 0.4486(3) 0.4133(3) 0.25 1.  0 d
  P2    P5+   12 i 0.3785(2) 0.1285(2) 0.4822(2) 1.  0 d
  P3    P5+    4 f 0.6667 0.3333 0.7135(9) 0.5  0 d
  P4    P5+    4 f 0.3333 0.6667 0.700(1) 0.5  0 d
  Al1   Al3+   6 h 0.4871(3) 0.1557(3) 0.25 1.  0 d
  O1    O2-    6 h 0.1615(8) 0.4079(8) 0.25 1.  0 d
  O2    O2-    6 h 0.3193(8) 0.5756(9) 0.25 1.  0 d
  O3    O2-    6 h 0.2548(7) 0.3115(7) 0.25 1.  0 d
  O4    O2-   12 i 0.2869(5) 0.4478(5) 0.4209(7) 1.  0 d
  O5    O2-    6 h 0.4139(7) 0.4826(7) 0.25 1.  0 d
  O6    O2-   12 i 0.1704(6) 0.1495(6) 0.3772(9) 1.  0 d
  O7    O2-   12 i 0.2720(5) 0.3037(5) 0.5025(8) 1.  0 d
  O8    O2-   12 i 0.3412(5) 0.1936(5) 0.4767(8) 1.  0 d
  O9    O2-    6 h 0.3192(8) 0.1776(8) 0.25 1.  0 d
  O10   O2-   12 i 0.4147(5) 0.3543(5) 0.3554(7) 1.  0 d
  O11   O2-    6 h 0.5533(8) 0.4684(9) 0.25 1.  0 d
  O12   O2-   12 i 0.4299(6) 0.1317(6) 0.3765(8) 1.  0 d
  O13   O2-    4 f 0.6667 0.3333 0.587(3) 0.5  0 d
  O14   O2-    6 h 0.3039(9) 0.5738(9) 0.75 1.  0 d
  O15   O2-    4 f 0.3333 0.6667 0.573(4) 0.5  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 1001863
_journal_paper_doi 10.1021/cm00058a018