#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016522
loop_
_publ_author_name
'Hoareau, T.'
'Leclaire, A.'
'Borel, M.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
 A zeolitic mixed valence molybdenum monophosphate with a tunnel
 structure: Cs8+x (Mo O4) Mo12 O18 (P O4)10 .(H2 O)
 _cod_database_code 1001630
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              727
_journal_page_last               737
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Cs8.351 Mo13 O63 P10'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.67799
_cell_length_b                   16.67799
_cell_length_c                   12.717
_cell_formula_units_Z            2
_cell_volume                     3063.393
_database_code_amcsd             0012591
_exptl_crystal_density_diffrn    3.984
_cod_duplicate_entry             1001630
_cod_original_formula_sum        'Cs8.351 Mo13 P10 O63'
_cod_database_code               9016522
_amcsd_formula_title             'Cs8.35 H2 Mo13 O63 P10'
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 0.13674 0.52219 0.05170 1.00000
Cs2 0.00000 0.00000 0.50000 0.79700
Cs3 0.04190 0.18290 0.25000 0.21400
Cs4 0.04680 0.18620 0.34800 0.15200
Mo1 0.29419 0.23782 0.35480 1.00000
Mo2 0.42730 0.12310 0.25000 1.00000
Mo3 0.26910 0.43840 0.25000 1.00000
Mo4 0.66667 0.33333 0.29450 0.50000
P1 0.38270 0.13080 0.49870 1.00000
P2 0.45740 0.42410 0.25000 1.00000
P3 0.33333 0.66667 0.21800 0.50000
O1 0.19070 0.14390 0.36400 1.00000
O2 0.35300 0.19400 0.25000 1.00000
O3 0.26000 0.30900 0.25000 1.00000
O4 0.26540 0.30060 0.47800 1.00000
O5 0.35110 0.19870 0.47500 1.00000
O6 0.42730 0.36280 0.34800 1.00000
O7 0.32700 0.02300 0.25000 1.00000
O8 0.44100 0.12800 0.40800 1.00000
O9 0.51500 0.07600 0.25000 1.00000
O10 0.55300 0.25900 0.25000 1.00000
O11 0.15500 0.39200 0.25000 1.00000
O12 0.28370 0.45010 0.40800 1.00000
O13 0.30500 0.57000 0.25000 1.00000
O14 0.41300 0.48700 0.25000 1.00000
O15 0.66667 0.33333 0.42100 0.50000
O16 0.33333 0.66667 0.40100 0.50000
O17 0.00000 0.00000 0.26800 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012591
