#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$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
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  i12
_journal_page_last  i14
_publ_section_title
;
K~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide
containing Mo~6~ and Mo~9~ clusters
;
loop_
_publ_author_name
  'Picard, S.'
  'Gougeon, P.'
  'Potel, M.'
_chemical_formula_moiety  'K2 Mo15 S19'
_chemical_formula_sum  'K2 Mo15 S19'
_chemical_formula_iupac  'K2 Mo15 S19'
_chemical_formula_weight  2126.44
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_h-m  'R -3 c'
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'
_cell_length_a  9.3857(9)
_cell_length_b  9.3857(9)
_cell_length_c  56.261(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  4292.1(9)
_cell_formula_units_z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.936
_diffrn_ambient_temperature  293(2)
_refine_ls_r_factor_all  .0285
_refine_ls_r_factor_gt  .0189
_refine_ls_wr_factor_gt  .0361
_refine_ls_wr_factor_ref  .0377
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) ?