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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015210.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_9015210
loop_
_publ_author_name
'Leclaire a'
'Borel, M.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
 Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III):
 K Mo P2 O7 and K.17 Mo P2 O7
 _cod_database_code 1001406
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              220
_journal_page_last               226
_journal_volume                  78
_journal_year                    1989
_chemical_formula_sum            'K0.5 Mo2 O14 P4'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.278
_cell_length_b                   21.278
_cell_length_c                   4.9209
_cell_volume                     2227.954
_database_code_amcsd             0013635
_exptl_crystal_density_diffrn    3.335
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_[local]_cod_chemical_formula_sum_orig 'Mo2 K.5 P4 O14'
_cod_database_code               9015210
_amcsd_formula_title             'K0.25 Mo O7 P2'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo1 0.14319 0.13582 0.44610 1.00000
K1 0.00000 0.25000 -0.29271 0.50000
P1 0.24790 0.14298 -0.06027 1.00000
P2 0.14599 0.29314 0.32871 1.00000
O1 0.07789 0.10227 0.18103 1.00000
O2 0.20690 0.16774 0.71963 1.00000
O3 0.15571 0.04520 0.59595 1.00000
O4 0.13098 0.22445 0.29148 1.00000
O5 0.21145 0.11480 0.17383 1.00000
O6 0.28481 0.20258 0.04863 1.00000
O7 0.07359 0.14914 0.71896 1.00000