data_9012278
_publ_section_title
;
 Tl2S: Re-determination of crystal structure and stereochemical discussion
 Sample: hypothetical idealized structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              322
_journal_page_last               330
_journal_paper_doi               10.1006/jssc.2002.9711
_journal_volume                  168
_journal_year                    2002
_chemical_formula_sum            'S Tl2'
_chemical_name_mineral           Carlinite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.150
_cell_length_b                   12.150
_cell_length_c                   18.190
_cell_volume                     2325.498
_database_code_amcsd             0014030
_exptl_crystal_density_diffrn    8.499
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig 'Tl2 S'
_cod_database_code               9012278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 0.11111 0.22222 -0.09140
Tl2 0.44444 0.88889 -0.09140
Tl3 0.77778 0.55556 -0.09140
Tl4 0.22222 0.11111 0.09140
Tl5 0.55556 0.77778 0.09140
Tl6 0.88889 0.44444 0.09140
S1 0.00000 0.00000 0.00000
S2 0.33333 0.66667 0.00000
S3 0.66667 0.33333 0.00000
S4 0.00000 0.66667 0.00000
S5 0.00000 0.33333 0.00000
