#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000512.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_4000512
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Nickel Titanium Sulfide'
_chemical_formula_sum
 'Ni4 S20 Ti8 Tl6.69'
_chemical_formula_weight          2626.01
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    'P n m a'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
_cell_length_a                    15.216(5)
_cell_length_b                    3.4631(11)
_cell_length_c                    15.057(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      793.5(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     5.496
_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 0.02067(4) 0.2500 0.34298(5) 0.0164(2) Uani 1 2 d S . .
Tl2 Tl 0.4602(2) 0.7500 0.5910(3) 0.033(2) Uani 0.53(2) 2 d SP . .
Tl3 Tl 0.4718(13) 0.883(6) 0.5761(14) 0.020(4) Uiso 0.071(12) 1 d P . .
Ni2 Ni 0.18792(12) 0.2500 0.67256(13) 0.0075(4) Uani 1 2 d S . .
Ti1 Ti 0.22154(19) 0.7500 0.52738(17) 0.0063(6) Uani 1 2 d S . .
Ti2 Ti 0.21007(17) 0.7500 0.81973(17) 0.0048(6) Uani 1 2 d S . .
S1 S 0.3294(2) 0.2500 0.4821(3) 0.0070(8) Uani 1 2 d S . .
S2 S 0.1110(2) 0.2500 0.5457(2) 0.0053(8) Uani 1 2 d S . .
S3 S 0.1014(3) 0.2500 0.7931(2) 0.0065(8) Uani 1 2 d S . .
S4 S 0.1858(2) 0.7500 0.3670(2) 0.0055(8) Uani 1 2 d S . .
S5 S 0.2822(2) 0.7500 0.6763(2) 0.0060(8) Uani 1 2 d S . .
_cod_database_code 4000512