#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101644.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_8101644
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1998
_publ_section_title
;
 Tl2W6Br14
;
_space_group_IT_number           201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_[local]_cod_cif_authors_sg_H-M  'P n -3'
loop_
_publ_author_name
  'Zheng, Yue-Qing'
  'Peters, Karl'
  'Schnering, Hans Georg von'
_chemical_formula_structural  'Tl2 [W6 Br8] Br6]'
_chemical_formula_sum  'Br14 Tl2 W6'
_chemical_formula_weight  2630.58
_symmetry_cell_setting  cubic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x, y'
 'z, -x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x, -y+1/2'
 'y, z, x'
 '-y+1/2, z, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y+1/2, -z+1/2, x'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x-1/2, -y, z-1/2'
 '-x, y-1/2, z-1/2'
 '-z, -x, -y'
 '-z, x-1/2, y-1/2'
 'z-1/2, x-1/2, -y'
 'z-1/2, -x, y-1/2'
 '-y, -z, -x'
 'y-1/2, -z, x-1/2'
 '-y, z-1/2, x-1/2'
 'y-1/2, z-1/2, -x'
_cell_length_a  13.873(2)
_cell_length_b  13.873(2)
_cell_length_c  13.873(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2670.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.544
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0478
_refine_ls_wR_factor_obs  0.1042
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
W W 0.12378(5) -0.03176(5) 0.04283(5) 0.0330(2) Uani 1 d . .
Br1 Br 0.13439(12) 0.13439(12) 0.13439(12) 0.0511(8) Uani 1 d S .
Br2 Br 0.19684(12) 0.04796(13) -0.11312(13) 0.0427(4) Uani 1 d . .
Br3 Br 0.29692(13) -0.0771(2) 0.09958(15) 0.0586(6) Uani 1 d . .
Tl1 Tl 0.5000 0.0000 0.0000 0.0548(5) Uani 1 d S .
Tl2 Tl 0.2500 0.7500 0.7500 0.0641(8) Uani 0.67 d SP .
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
W 0.0295(3) 0.0358(4) 0.0336(4) 0.0006(3) -0.0027(3) 0.0000(3)
Br1 0.0511(8) 0.0511(8) 0.0511(8) -0.0113(8) -0.0113(8) -0.0113(8)
Br2 0.0351(8) 0.0459(9) 0.0472(9) 0.0054(8) 0.0064(8) -0.0011(7)
Br3 0.0312(8) 0.0862(15) 0.0585(12) 0.0172(12) -0.0063(9) 0.0041(10)
Tl1 0.0548(5) 0.0548(5) 0.0548(5) 0.0010(5) -0.0010(5) -0.0010(5)
Tl2 0.0540(13) 0.086(2) 0.0522(13) 0.000 0.000 0.000
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
W Br3 2.605(2) . ?
W Br2 2.618(2) 17 ?
W Br2 2.633(2) . ?
W Br2 2.635(2) 9 ?
W Br1 2.636(3) . ?
W W 2.6434(12) 5 ?
W W 2.6435(12) 9 ?
W W 2.6448(12) 21 ?
W W 2.6449(12) 17 ?
Br1 W 2.636(3) 5 ?
Br1 W 2.636(3) 9 ?
Br2 W 2.618(2) 21 ?
Br2 W 2.635(2) 5 ?
Br3 Tl2 3.245(2) 17_656 ?
Tl2 Br3 3.245(2) 21_566 ?
Tl2 Br3 3.245(2) 22_666 ?
Tl2 Br3 3.245(2) 23_566 ?
Tl2 Br3 3.245(2) 24_666 ?
_cod_database_code 8101644