#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000526.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_4000526
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Titanium Phosphorus Sulfide'
_chemical_formula_sum 'P10 S36 Ti4 Tl6'
_chemical_formula_weight          2881.98
_symmetry_cell_setting            Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a                    22.5661(16)
_cell_length_b                    6.0324(7)
_cell_length_c                    20.2950(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.662(3)
_cell_angle_gamma                 90.00
_cell_volume                      2660.1(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     3.598
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 0.15319(2) 0.88723(9) 0.17235(2) 0.02510(16) Uani 1 1 d . . .
Tl2 Tl 0.5060(2) 0.4542(5) 0.0040(3) 0.0424(8) Uani 0.50 1 d P . .
Ti1 Ti 0.38275(8) 0.2415(3) 0.12895(9) 0.0098(4) Uani 1 1 d . . .
P1 P 0.25576(12) 0.4052(5) 0.14317(13) 0.0092(6) Uani 1 1 d . . .
P2 P 0.5000 0.2466(7) 0.2500 0.0090(9) Uani 1 2 d S . .
P3 P 0.37813(13) 0.0729(5) 0.98293(14) 0.0114(7) Uani 1 1 d . . .
S1 S 0.21040(13) 0.4069(5) 0.21284(13) 0.0138(6) Uani 1 1 d . . .
S2 S 0.07701(12) 0.5562(5) 0.26155(13) 0.0127(7) Uani 1 1 d . . .
S3 S 0.16203(12) 0.0696(5) 0.33339(13) 0.0118(6) Uani 1 1 d . . .
S4 S 0.20973(12) 0.5819(5) 0.05295(13) 0.0113(6) Uani 1 1 d . . .
S5 S 0.48140(13) 0.4382(5) 0.16411(13) 0.0144(7) Uani 1 1 d . . .
S6 S 0.43031(13) 0.0420(6) 0.92065(15) 0.0219(8) Uani 1 1 d . . .
S7 S 0.28049(12) 0.0976(5) 0.11707(13) 0.0117(6) Uani 1 1 d . . .
S8 S 0.40721(12) 0.9121(5) 0.07477(13) 0.0120(6) Uani 1 1 d . . .
S9 S 0.36499(12) 0.3903(5) 0.01244(13) 0.0129(6) Uani 1 1 d . . .
_cod_database_code 4000526