data_global _chemical_name_mineral 'Picotpaulite' loop_ _publ_author_name 'Balic-Zunic T' 'Karanovic L' 'Poleti D' _journal_name_full 'Acta Chimica Slovenica' _journal_volume 55 _journal_year 2008 _journal_page_first 801 _journal_page_last 809 _publ_section_title ; Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia ; _database_code_amcsd 0011971 _chemical_compound_source 'Allchar, FYR Macedonia' _chemical_formula_sum 'Tl Fe2 S3' _cell_length_a 9.083 _cell_length_b 10.754 _cell_length_c 5.412 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 528.636 _exptl_crystal_density_diffrn 5.180 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Tl 0.50000 0.16090 0.25000 0.04480 Fe 0.35180 0.50000 0.00000 0.02030 S1 0.50000 0.62120 0.25000 0.01900 S2 0.21910 0.38270 0.25000 0.02800 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 Tl 0.04500 0.06000 0.02900 0.00000 0.00000 0.00000 Fe 0.02000 0.03700 0.00400 0.00000 0.00000 -0.00100 S1 0.02200 0.02800 0.00800 0.00000 0.00000 0.00000 S2 0.02500 0.04600 0.01400 -0.01300 0.00000 0.00000