data_global
_chemical_name_mineral 'Imhofite'
loop_
_publ_author_name
'Divjakovic V'
'Nowacki W'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 144 
_journal_year 1976
_journal_page_first 323
_journal_page_last 333
_publ_section_title
;
 Die kristallstruktur von imhofit, Tl5.6As15S25.3
;
_database_code_amcsd 0010785
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Tl1.4 As3.75 S6.33'
_cell_length_a 8.755
_cell_length_b 24.425
_cell_length_c 5.739
_cell_angle_alpha 90
_cell_angle_beta 108.28
_cell_angle_gamma 90
_cell_volume 1165.300
_exptl_crystal_density_diffrn      4.389
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Tl1   0.04920   0.15870  -0.02660   1.00000   0.05193
Tl2   0.26920   0.46260   0.40000   0.27000   0.06206
Tl2A   0.17100   0.45790   0.37200   0.13000   0.06333
As1   0.91560   0.26290   0.27800   1.00000   0.02660
As2   0.88620   0.40740   0.23320   0.75000   0.01900
As3   0.57810   0.16160   0.32880   1.00000   0.01646
As4   0.22250   0.46990   0.09650   0.50000   0.02026
As5   0.72440   0.03300   0.16830   0.50000   0.02280
S1   0.91370   0.02720  -0.03000   0.50000   0.02913
S2   0.38140   0.08790   0.12200   1.00000   0.03800
S3   0.74310   0.33080   0.07400   1.00000   0.03166
S4   0.81710   0.10270   0.43700   1.00000   0.03293
S5   0.67820   0.46640   0.07400   0.83000   0.03420
S6   0.13470   0.31750   0.46100   1.00000   0.02786
S7   0.32800   0.25070   0.09300   1.00000   0.03166
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.05462 0.05138 0.04829 -0.00617 0.01056 -0.00607
As1 0.02416 0.01813 0.03460 0.00309 0.00757 -0.00337
As2 0.03396 0.00907 0.01053 0.00000 0.00252 0.00135
As3 0.01821 0.02418 0.01158 0.00206 0.00344 0.00472
As4 0.02206 0.01813 0.01655 0.00103 0.00023 0.00607
As5 0.01961 0.01813 0.02708 0.00103 -0.00138 0.00000
S2 0.04306 0.03627 0.03460 -0.01954 0.01148 -0.00944
S3 0.03361 0.02720 0.02708 0.00103 -0.00230 0.00405
S4 0.03571 0.03022 0.03159 0.00000 0.00459 -0.00877
S5 0.03116 0.02418 0.03761 0.01646 -0.00459 0.00337
S6 0.02661 0.03627 0.01655 -0.00720 0.00230 0.00270
S7 0.04061 0.03627 0.02858 -0.00823 0.02525 -0.01079