data_4000517
_journal_name_full   'Chemistry of Materials'
_journal_year       2005
_chemical_name_common             'Thallium Gold Phosphorus Selenide'
_chemical_formula_sum 'Au P Se3 Tl'
_chemical_formula_weight          669.20
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'C 2/m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
_cell_length_a                    12.164(2)
_cell_length_b                    7.1230(14)
_cell_length_c                    8.2703(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  120.178(3)
_cell_angle_gamma                 90.00
_cell_volume                      619.5(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     175(5)
_exptl_crystal_density_diffrn     7.175
_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 0.28499(5) 0.0000 0.23229(7) 0.01792(16) Uani 1 2 d S . .
Au1 Au 0.0000 0.23860(6) 0.0000 0.00921(14) Uani 1 2 d S . .
P1 P 0.0303(3) 0.0000 0.6516(4) 0.0048(5) Uani 1 2 d S . .
Se1 Se 0.23550(10) 0.0000 0.81289(17) 0.0110(2) Uani 1 2 d S . .
Se2 Se 0.06389(8) 0.25692(11) 0.32729(12) 0.0110(2) Uani 1 1 d . . .