data_global _chemical_name_mineral 'Vrbaite' loop_ _publ_author_name 'Ohmasa M' 'Nowacki W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 134 _journal_year 1971 _journal_page_first 360 _journal_page_last 380 _publ_section_title ; The crystal structure of vrbaite, Hg3Tl4As8Sb2S20 ; _database_code_amcsd 0010725 _chemical_compound_source 'Allchar, Macedonia' _chemical_formula_sum 'Hg3 Tl4 As8 Sb2 S20' _cell_length_a 11.287 _cell_length_b 23.389 _cell_length_c 13.399 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3537.224 _exptl_crystal_density_diffrn 5.452 _symmetry_space_group_name_H-M 'A b a 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,1/2-y,z' '1/2+x,-y,1/2+z' '1/2-x,1/2+y,z' '1/2-x,+y,1/2+z' '-x,-y,z' '-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Hg1 0.00000 0.00000 0.00000 Hg2 0.07614 0.05623 0.50323 Tl1 0.20730 0.38707 0.25336 Tl2 0.43836 0.27189 0.24997 As1 0.09991 0.05352 0.24328 As2 0.39537 0.04862 0.26024 As3 0.40562 0.30217 0.50620 As4 0.10902 0.29338 0.50094 Sb 0.28910 0.15836 0.49086 S1 0.01020 0.09060 0.10970 S2 0.18010 0.49540 0.38280 S3 0.24810 0.36430 0.50300 S4 0.17610 0.49960 0.12660 S5 0.47830 0.16620 0.39160 S6 0.18800 0.23430 0.38390 S7 0.25260 0.11850 0.25770 S8 0.47770 0.40920 0.35940 S9 0.47720 0.15710 0.11600 S10 0.17150 0.23490 0.11440 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 Hg1 0.03117 0.02134 0.00864 -0.00562 0.00000 0.00000 Hg2 0.03717 0.03215 0.01273 -0.01217 -0.00873 0.01000 Tl1 0.04718 0.02439 0.03038 0.00682 -0.00169 0.00143 Tl2 0.03627 0.03797 0.02019 0.01337 0.00406 0.00651 As1 0.01439 0.00859 0.00919 0.00053 -0.00100 -0.00111 As2 0.01259 0.01303 0.00482 0.00067 -0.00061 0.00000 As3 0.01233 0.00915 0.00609 -0.00027 -0.00169 -0.00206 As4 0.00968 0.01247 0.00709 -0.00040 0.00130 -0.00238 Sb 0.01897 0.01247 0.01719 -0.00575 0.00153 -0.00254 S1 0.02704 0.01275 0.00900 0.00441 -0.00789 -0.00095 S2 0.02027 0.02189 0.00700 0.00067 -0.00077 0.00413 S3 0.01665 0.00970 0.02165 0.00308 -0.00268 -0.00048 S4 0.02801 0.01081 0.01010 -0.00227 0.00192 -0.00127 S5 0.01581 0.01635 0.00891 -0.00134 -0.00130 -0.00191 S6 0.01323 0.01774 0.00873 0.00053 -0.00046 -0.00175 S7 0.01904 0.01025 0.01382 0.00080 -0.00176 -0.00302 S8 0.01994 0.02217 0.00809 -0.00695 -0.00031 -0.00064 S9 0.02382 0.01691 0.01264 -0.00615 0.00781 -0.00143 S10 0.01814 0.01413 0.00719 0.00241 -0.00115 -0.00048