#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000518.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_4000518
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             "Thallium Gold Tin Selenide"
_chemical_formula_sum 'Au Se3 Sn Tl'
_chemical_formula_weight          756.94
_symmetry_cell_setting            Tetragonal
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-y, -x, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 '-y-1/2, -x-1/2, z-1/2'
 'y, x, z-1/2'
_cell_length_a                    11.4513(7)
_cell_length_b                    11.4513(7)
_cell_length_c                    20.071(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2632.0(5)
_cell_formula_units_Z             16
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     7.641
_diffrn_ambient_temperature       175(5)
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_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Tl1 Tl 0.2500 0.7500 0.59119(3) 0.01548(13) Uani 1 2 d S . .
Tl2 Tl 0.2500 0.2500 0.5634(4) 0.0157(19) Uani 0.121(3) 4 d SP . .
Tl3 Tl 0.2500 0.2500 0.43421(5) 0.0146(2) Uani 0.879(3) 4 d SP . .
Tl4 Tl 0.7500 0.7500 0.75695(5) 0.0239(2) Uani 1 4 d S . .
Au1 Au 0.40386(5) 0.90386(5) 0.7500 0.0130(2) Uani 1 2 d S . .
Au2 Au 0.09347(5) 0.90653(5) 0.7500 0.01222(19) Uani 1 2 d S . .
Sn1 Sn 0.00295(8) 0.49893(8) 0.58803(3) 0.00786(13) Uani 1 1 d . . .
Se2 Se -0.16440(8) 0.49898(10) 0.50025(6) 0.00823(17) Uani 1 1 d . . .
Se3 Se 0.50318(10) 0.81568(10) 0.65584(5) 0.0097(2) Uani 1 1 d . . .
Se6 Se -0.00316(10) 0.81355(10) 0.84361(5) 0.0094(2) Uani 1 1 d . . .