#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8100982.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_8100982
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      2001
_publ_section_title
;
Tricesiumdiyttriumenneachloride
;
loop_
_publ_author_name
  'Drozdzynski, J.'
  'Kossowski, K.'
  'Meyer, G.'
  'Müller, I.'
  'Wickleder, M. S.'
_chemical_formula_structural  'Cs3 Y2 Cl9'
_chemical_formula_sum  'Cl9 Cs3 Y2'
_chemical_formula_weight  895.60
_symmetry_cell_setting  trigonal
_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+7/6'
 'x+1/3, x-y+2/3, z+7/6'
 '-y+1/3, -x+2/3, z+7/6'
 '-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  13.107(2)
_cell_length_b  13.107(2)
_cell_length_c  18.333(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2727.4(6)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.272
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0419
_refine_ls_wR_factor_obs  0.0697
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cs1 Cs 0.33911(3) 0.0000 0.7500 0.0333(2) Uani 1 d S .
Y1 Y 0.0000 0.0000 0.64770(4) 0.0186(2) Uani 1 d S .
Cl1 Cl 0.0000 0.15276(12) 0.2500 0.0259(4) Uani 1 d S .
Cl2 Cl -0.17119(11) -0.17745(12) 0.58626(7) 0.0334(3) Uani 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0309(2) 0.0298(3) 0.0388(3) 0.0016(2) 0.00082(9) 0.01492(13)
Y1 0.0171(2) 0.0171(2) 0.0217(4) 0.000 0.000 0.00855(12)
Cl1 0.0364(9) 0.0197(6) 0.0271(9) -0.0007(3) -0.0013(6) 0.0182(5)
Cl2 0.0275(7) 0.0285(7) 0.0360(8) -0.0078(5) -0.0079(5) 0.0078(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cl2 3.699(2) 2 ?
Cs1 Cl2 3.699(2) 23_557 ?
Cs1 Cl2 3.7170(13) 17_544 ?
Cs1 Cl2 3.7170(13) 26_556 ?
Cs1 Cl2 3.7222(14) 7 ?
Cs1 Cl2 3.7222(14) 34_546 ?
Cs1 Cl2 3.7900(14) 27_556 ?
Cs1 Cl2 3.7901(14) 18_544 ?
Cs1 Cl1 3.8423(10) 8 ?
Cs1 Cl1 3.8424(10) 13_545 ?
Cs1 Cl1 3.8554(6) 19_556 ?
Cs1 Cl1 3.8554(6) 20_556 ?
Y1 Cl2 2.5483(14) . ?
Y1 Cl2 2.5483(14) 3 ?
Y1 Cl2 2.5483(14) 2 ?
Y1 Cl1 2.7434(13) 20_556 ?
Y1 Cl1 2.7434(12) 21_556 ?
Y1 Cl1 2.7434(13) 19_556 ?
Y1 Y1 3.751(2) 22_557 ?
Y1 Cs1 4.4893(6) 27_446 ?
Y1 Cs1 4.4894(6) 25_556 ?
Y1 Cs1 4.4894(6) 26_456 ?
Y1 Cs1 4.8240(7) 2 ?
Y1 Cs1 4.8240(7) 3 ?
Cl1 Y1 2.7434(12) 4_554 ?
Cl1 Y1 2.7434(12) 19_556 ?
Cl1 Cs1 3.8423(10) 15_554 ?
Cl1 Cs1 3.8424(10) 7_454 ?
Cl1 Cs1 3.8554(6) 21_556 ?
Cl1 Cs1 3.8554(6) 19_556 ?
Cl2 Cs1 3.699(2) 3 ?
Cl2 Cs1 3.7169(13) 27_446 ?
Cl2 Cs1 3.7222(14) 13_444 ?
Cl2 Cs1 3.7901(14) 26_456 ?