#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016436.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_9016436
loop_
_publ_author_name
'Guesdon, A.'
'Borel, M.'
'Leclaire, A.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
 A mixed-valent molybdenum monophosphate with a "butterfly"-shaped
 tunnel structure Cs6Mo7O9(PO4)7*H2O
 _cod_database_code 1001603
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              315
_journal_page_last               321
_journal_volume                  111
_journal_year                    1994
_chemical_formula_sum            'Cs6 Mo7 O38 P7'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.084
_cell_length_b                   21.297
_cell_length_c                   17.491
_cell_volume                     3756.349
_database_code_amcsd             0013814
_exptl_crystal_density_diffrn    4.056
_[local]_cod_chemical_formula_sum_orig 'Cs6 Mo7 P7 O38'
_cod_database_code               9016436
_amcsd_formula_title             'Cs6 H2 Mo7 O38 P7'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 0.45530 0.03800 0.60850
Cs2 0.18720 0.25000 0.58110
Cs3 0.37130 0.13420 0.17370
Cs4 0.24400 0.25000 0.83230
Mo1 0.03760 0.18890 0.02160
Mo2 0.07630 0.04250 0.51520
Mo3 0.14940 0.98750 0.31500
Mo4 0.26250 0.25000 0.35190
P1 0.13000 0.09310 0.69740
P2 0.28600 0.08330 0.97590
P3 0.29930 0.10300 0.40060
P4 0.08000 0.25000 0.18700
O1 0.47900 0.17900 0.56800
O2 0.17100 0.25000 0.00400
O3 -0.06400 0.10900 0.05800
O4 0.19300 0.12700 0.01400
O5 0.89500 0.25000 0.06200
O6 0.09800 0.19100 0.13900
O7 -0.06600 0.10500 0.50900
O8 0.15400 0.08300 0.61100
O9 0.03700 0.00600 0.41100
O10 0.18200 0.10800 0.45400
O11 0.22900 -0.01600 0.51500
O12 0.12300 0.25000 0.40300
O13 0.17600 0.25000 0.25100
O14 0.27900 0.15800 0.34400
O15 0.43700 0.25000 0.28000
O16 0.09100 0.04600 0.26200
O17 0.01800 0.92400 0.28200
O18 0.27300 0.95500 0.24000
O19 0.30100 0.04000 0.36000
O20 0.23600 0.92000 0.39200
O21 0.16200 0.15900 0.72000
O22 0.43800 0.25000 0.72700