#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013240.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_2013240
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i27
_journal_page_last  i28
_publ_section_title
;
KYNb~6~Cl~18~, potassium yttrium hexaniobium octadecachloride
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
_publ_author_name
  'Duraisamy, Thirumalai'
  'Lachgar, Abdessadek'
_chemical_name_common  'Niobium chloride'
_chemical_formula_moiety  'Cl18 Nb6, K1, Y1'
_chemical_formula_sum            'Cl18 K Nb6 Y'
_[local]_cod_chemical_formula_sum_orig 'Cl18 K1 Nb6 Y1'
_chemical_formula_structural  'K Y Nb6 Cl18'
_chemical_formula_iupac  'K Y Nb6 Cl18'
_chemical_formula_weight  1323.57
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '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+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, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-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+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'
_cell_length_a  9.2527(6)
_cell_length_b  9.2527(6)
_cell_length_c  25.410(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1884.0(2)
_cell_formula_units_Z  3
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.500
_diffrn_ambient_temperature  293(2)
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
  Nb 0.04066(4) -0.15832(4) 0.046790(12) 0.00829(7) Uani d . 1 . . Nb
  Cl1 0.08430(13) -0.36696(13) 0.10715(4) 0.01615(19) Uani d . 1 . . Cl
  Cl2 -0.18582(12) -0.23352(12) 0.11040(3) 0.01529(18) Uani d . 1 . . Cl
  Cl3 0.27860(13) -0.14169(13) -0.00074(4) 0.01407(18) Uani d . 1 . . Cl
  Y 0.33333 -0.33333 0.16667 0.01086(17) Uani d S 1 . . Y
  K -0.33333 -0.66667 0.11103(19) 0.0419(11) Uani d SP 0.50 . . K
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
  Nb 0.00856(15) 0.00834(16) 0.00833(11) 0.00451(13) -0.00005(13) 0.00062(13)
  Cl1 0.0166(5) 0.0164(4) 0.0169(4) 0.0094(4) -0.0032(4) 0.0027(4)
  Cl2 0.0162(5) 0.0181(5) 0.0139(4) 0.0104(4) 0.0046(4) 0.0058(4)
  Cl3 0.0139(4) 0.0169(5) 0.0159(3) 0.0111(4) 0.0023(4) 0.0034(3)
  Y 0.0111(3) 0.0111(3) 0.0103(4) 0.00556(13) 0.000 0.000
  K 0.0420(16) 0.0420(16) 0.042(2) 0.0210(8) 0.000 0.000
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
  Nb Cl3 . 2.4476(10) yes
  Nb Cl3 11 2.4498(10) ?
  Nb Cl2 2 2.4554(10) ?
  Nb Cl2 . 2.4556(10) yes
  Nb Cl1 . 2.6497(10) yes
  Nb Nb 11 2.9143(6) yes
  Nb Nb 12 2.9142(6) ?
  Nb Nb 2 2.9182(6) yes
  Nb Nb 3 2.9182(6) ?
  Cl1 Y . 2.6414(10) yes
  Cl1 K . 3.4520(11) yes
  Cl2 Nb 3 2.4554(10) ?
  Cl2 K 13_445 3.464(4) ?
  Cl2 K . 3.5292(10) yes
  Cl3 Nb 12 2.4498(10) ?
  Cl3 K 10_545 3.486(4) ?
  Y Cl1 3_655 2.6414(10) ?
  Y Cl1 2_545 2.6414(10) ?
  Y Cl1 13_545 2.6414(10) ?
  Y Cl1 15_445 2.6414(10) ?
  Y Cl1 14 2.6414(10) ?
  K Cl1 3_545 3.4520(11) ?
  K Cl1 2_445 3.4520(11) ?
  K Cl2 15_445 3.463(4) ?
  K Cl2 13_445 3.464(4) ?
  K Cl2 14_445 3.464(4) ?
  K Cl3 10_545 3.486(4) ?
  K Cl3 12_445 3.486(4) ?
  K Cl3 11 3.486(4) ?
  K Cl2 3_545 3.5292(10) ?
  K Cl2 2_445 3.5292(10) ?