data_4000515
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Titanium Phosphorus Sulfide'
_chemical_formula_sum 'P S5 Ti Tl'
_chemical_formula_weight          443.54
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    'P -1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    6.228(5)
_cell_length_b                    7.040(5)
_cell_length_c                    9.012(6)
_cell_angle_alpha                 106.241(13)
_cell_angle_beta                  97.63(2)
_cell_angle_gamma                 91.926(16)
_cell_volume                      375.0(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     3.928
_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 0.27458(14) 0.31594(12) 0.54710(10) 0.0206(2) Uani 1 1 d . . .
Ti1 Ti 0.5022(5) 0.2762(4) 0.0009(3) 0.0099(7) Uani 1 1 d . . .
P1 P 0.7230(7) 0.1032(6) 0.2715(5) 0.0090(9) Uani 1 1 d . . .
S1 S 0.3971(7) 0.0609(6) 0.1752(5) 0.0105(9) Uani 1 1 d . . .
S2 S 0.3330(7) 0.5428(6) 0.1337(5) 0.0122(9) Uani 1 1 d . . .
S3 S 0.8451(7) 0.3081(6) 0.1759(5) 0.0115(9) Uani 1 1 d . . .
S4 S 0.1579(7) 0.1655(6) 0.8291(5) 0.0127(9) Uani 1 1 d . . .
S5 S 0.7732(8) 0.1850(7) 0.5029(5) 0.0158(10) Uani 1 1 d . . .