data_global _chemical_name_mineral 'Vasilyevite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 1173 _journal_page_last 1181 _publ_section_title ; The crystal structure of vasilyevite, (Hg2)10O6I3(Br,Cl)3(CO3) ; _database_code_amcsd 0005883 _chemical_formula_sum 'Hg20 (C.85 S.15) O8.55 I3 (Br1.64 Cl1.36)' _cell_length_a 9.344 _cell_length_b 10.653 _cell_length_c 18.265 _cell_angle_alpha 93.262 _cell_angle_beta 90.548 _cell_angle_gamma 115.422 _cell_volume 1638.254 _exptl_crystal_density_diffrn 9.576 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Hg(1) 0.45080 0.32670 0.47590 1.00000 0.02700 Hg(2) 0.26480 0.10590 0.40200 1.00000 0.02800 Hg(3) 0.53510 0.28240 0.78040 1.00000 0.02500 Hg(4) 0.59850 0.41220 0.66050 1.00000 0.02800 Hg(5) 0.82730 -0.11040 0.90450 1.00000 0.02300 Hg(6) 0.12870 0.00980 0.22130 1.00000 0.02600 Hg(7) 0.97500 0.20520 0.96050 1.00000 0.02500 Hg(8) 0.70290 0.19590 0.92810 1.00000 0.02600 Hg(9) 0.22230 0.04370 0.90770 1.00000 0.02600 Hg(10) 0.20810 -0.16720 0.83090 1.00000 0.03000 Hg(11) 0.83860 0.25210 0.66040 1.00000 0.02600 Hg(12) 0.04310 0.47390 0.72620 1.00000 0.03500 Hg(13) 0.69690 0.17180 0.47780 1.00000 0.03100 Hg(14) 0.69930 0.23210 0.34480 1.00000 0.03000 Hg(15) 0.55100 0.35520 0.20570 1.00000 0.03200 Hg(16) 0.69700 0.60430 0.81670 1.00000 0.04100 Hg(17) -0.13670 -0.09500 0.36890 1.00000 0.02900 Hg(18) 0.41200 0.10580 0.61100 1.00000 0.03200 Hg(19) 0.48050 0.38800 0.96380 1.00000 0.02800 Hg(20) 0.87100 0.51190 0.51510 1.00000 0.02800 CO3 0.54900 0.99700 0.74500 0.85000 0.00400 S 0.54900 0.99700 0.74500 0.15000 0.00400 O(1) 0.91600 0.06200 0.67000 1.00000 0.00900 O(2) -0.19400 -0.19300 0.01500 1.00000 0.00900 O(3) 0.50600 0.23600 0.89200 1.00000 0.00900 O(4) 0.62000 0.09600 0.59000 1.00000 0.00900 O(5) 0.61800 0.45000 0.55000 1.00000 0.00900 O(6) 0.75200 0.31100 0.24100 1.00000 0.00900 O(7) 0.32600 -0.10700 0.21900 0.85000 0.00400 O(8) 0.42700 0.00900 0.74200 0.85000 0.00400 O(9) 0.43000 0.10200 0.27200 0.85000 0.00400 I(1) 0.07800 0.28000 0.31170 1.00000 0.03400 I(2) 0.08500 0.44910 0.10460 1.00000 0.03400 I(3) 0.19500 0.30170 0.81730 1.00000 0.04000 BrX(1) 0.48300 0.83800 0.93110 0.73000 0.02500 ClX(1) 0.48300 0.83800 0.93110 0.27000 0.02500 BrX(2) 0.31500 0.46900 0.63010 0.69000 0.03500 ClX(2) 0.31500 0.46900 0.63010 0.31000 0.03500 BrX(3) 0.00300 0.17500 0.50500 0.22000 0.02600 ClX(3) 0.00300 0.17500 0.50500 0.78000 0.02600 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 Hg(1) 0.02700 0.02200 0.02400 0.00500 -0.00400 -0.00800 Hg(2) 0.02700 0.02200 0.02400 0.00100 -0.00400 -0.00700 Hg(3) 0.02900 0.02000 0.02200 0.00700 0.00400 0.00000 Hg(4) 0.03300 0.03300 0.01500 0.01200 0.00200 -0.00300 Hg(5) 0.02500 0.02100 0.01800 0.00500 -0.00100 -0.00200 Hg(6) 0.02600 0.03400 0.01500 0.00900 0.00200 0.00600 Hg(7) 0.01900 0.02600 0.03000 0.01100 0.00000 -0.00200 Hg(8) 0.01600 0.02800 0.03300 0.01000 0.00100 0.00200 Hg(9) 0.02600 0.02300 0.02600 0.00900 0.00000 -0.00800 Hg(10) 0.02900 0.02800 0.03000 0.01000 0.00300 -0.01100 Hg(11) 0.02000 0.01800 0.03700 0.00400 0.00100 -0.00400 Hg(12) 0.02400 0.02800 0.04400 0.00400 -0.00800 -0.00700 Hg(13) 0.03500 0.03100 0.02500 0.01300 0.00000 0.00100 Hg(14) 0.03400 0.03100 0.02300 0.01100 0.00000 0.00000 Hg(15) 0.02300 0.03500 0.04000 0.01300 -0.00300 0.00200 Hg(16) 0.03200 0.02900 0.06000 0.01400 -0.01500 -0.01300 Hg(17) 0.01600 0.03500 0.03400 0.00900 0.00100 -0.00300 Hg(18) 0.02400 0.03200 0.03900 0.01100 0.00300 -0.00300 Hg(19) 0.03400 0.02200 0.02700 0.01100 0.00300 -0.00600 Hg(20) 0.01800 0.03400 0.03200 0.01100 0.00500 -0.00200