#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200816.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_2200816
loop_
_publ_author_name
'Picard, S.'
'Gougeon, P.'
'Potel, M.'
_publ_section_title
;
K~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide
containing Mo~6~ and Mo~9~ clusters
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i12
_journal_page_last               i14
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'K2 Mo15 S19'
_chemical_formula_moiety         'K2 Mo15 S19'
_chemical_formula_sum            'K2 Mo15 S19'
_chemical_formula_weight         2126.44
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.3857(9)
_cell_length_b                   9.3857(9)
_cell_length_c                   56.261(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4292.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.936
_refine_ls_R_factor_all          .0285
_refine_ls_R_factor_gt           .0189
_refine_ls_wR_factor_gt          .0361
_refine_ls_wR_factor_ref         .0377
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_adp_type' value 'uani' changed to 'Uani' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_atom_site_refinement_flags' value 's' changed to 'S' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'y+1/3, x+2/3, -z+1/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .15993(2) .16913(2) .209620(3) .00697(4) Uani d . 1 . . Mo
Mo2 .16529(3) .0000 .2500 .00687(4) Uani d S 1 . . Mo
Mo3 .17321(2) .15413(2) .020470(3) .00724(4) Uani d . 1 . . Mo
K .0000 .0000 .11265(2) .0330(3) Uani d S 1.000(5) . . K
S1 .31022(6) .02206(6) .213962(8) .00925(8) Uani d . 1 . . s
S2 -.30348(8) .0000 .2500 .01041(12) Uani d S 1 . . s
S3 .03573(6) .31749(6) .016416(8) .00887(8) Uani d . 1 . . s
St1 .0000 .0000 .176549(14) .00980(15) Uani d S 1 . . s
St2 .0000 .0000 .053632(15) .01139(15) Uani d S 1 . . s
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 .00720(7) .00747(7) .00629(6) .00371(6) .00039(5) .00023(5)
Mo2 .00725(7) .00713(10) .00619(8) .00356(5) -.00023(4) -.00047(7)
Mo3 .00811(7) .00757(7) .00669(6) .00441(6) .00066(5) .00061(5)
K .0258(4) .0258(4) .0473(8) .01292(19) .000 .000
S1 .0087(2) .0098(2) .00960(18) .00489(17) .00096(16) -.00104(16)
S2 .0084(2) .0126(3) .0117(3) .00632(16) .00050(11) .0010(2)
S3 .0098(2) .0083(2) .00935(18) .00509(17) .00156(16) -.00040(15)
St1 .0119(2) .0119(2) .0055(3) .00597(11) .000 .000
St2 .0141(2) .0141(2) .0059(3) .00706(12) .000 .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 St1 . 2.4191(7) y
Mo1 S1 . 2.4294(6) y
Mo1 S1 2 2.4766(6) y
Mo1 S3 35 2.4917(6) y
Mo1 S2 3 2.6206(5) y
Mo1 Mo1 3 2.6779(4) n
Mo1 Mo1 2 2.6779(4) ?
Mo1 Mo2 2 2.7132(4) n
Mo1 Mo2 . 2.7863(4) n
Mo1 Mo3 36 3.2169(4) n
Mo2 S1 . 2.3922(6) y
Mo2 S1 4 2.3922(6) y
Mo2 S2 2 2.4700(6) y
Mo2 S2 3 2.4700(6) y
Mo2 Mo2 3 2.6870(5) n
Mo2 Mo2 2 2.6870(5) ?
Mo2 Mo1 3 2.7132(4) ?
Mo2 Mo1 6 2.7132(4) ?
Mo2 Mo1 4 2.7863(4) ?
Mo3 St2 . 2.4217(7) y
Mo3 S1 28 2.4330(6) y
Mo3 S3 20 2.4399(6) y
Mo3 S3 . 2.4588(6) y
Mo3 S3 3 2.4659(6) y
Mo3 Mo3 3 2.6742(4) n
Mo3 Mo3 2 2.6742(4) ?
Mo3 Mo3 20 2.7730(4) n
Mo3 Mo3 21 2.7730(4) ?
Mo3 Mo1 30 3.2169(4) ?
K S1 27_445 3.1776(6) y
K S1 25 3.1776(6) ?
K S1 26_455 3.1776(6) ?
K St2 . 3.3203(16) y
K St1 . 3.5952(16) y
K S2 27 3.6691(7) ?
K S2 26_445 3.6691(7) ?
K S2 25_455 3.6692(7) ?
K S3 16_555 3.7234(9) y
K S3 18_445 3.7234(9) ?
K S3 17_545 3.7234(9) ?