data_global _chemical_name_mineral 'Grechishchevite' loop_ _publ_author_name 'Pervukhina N V' 'Vasil'ev V I' 'Borisov S V' 'Magarill S A' 'Naumov D Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 1445 _journal_page_last 1453 _publ_section_title ; The crystal structure of a polymorph of Hg3S2Br1Cl.5I.5 ; _database_code_amcsd 0005919 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Hg6 S4 Br2 Cl I' _cell_length_a 13.249 _cell_length_b 13.259 _cell_length_c 8.710 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1530.073 _exptl_crystal_density_diffrn 7.180 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Hg1 0.30830 0.46530 0.25000 0.04500 Hg2 0.11240 0.34730 -0.00870 0.02100 Hg3 -0.03600 0.18760 0.25000 0.04900 Hg4 0.15130 0.61190 -0.00640 0.02700 S1 -0.03890 0.24950 -0.01600 0.02500 S2 0.24910 0.46120 -0.01090 0.03900 Br1 0.21080 0.21290 0.25000 0.04200 Br2 0.22800 0.22320 -0.25000 0.03500 Cl1 -0.01940 -0.02050 0.25000 0.02700 I1 -0.00040 0.50300 -0.25000 0.03200 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 0.04500 0.04600 0.04400 0.00100 0.00000 0.00000 Hg2 0.02100 0.02100 0.02200 0.00100 0.00000 0.00000 Hg3 0.05000 0.04800 0.04900 0.00000 0.00000 0.00000 Hg4 0.02700 0.02700 0.02700 0.00000 0.00000 0.00000 S1 0.02700 0.02300 0.02400 0.00200 -0.00300 0.00300 S2 0.03800 0.04100 0.03800 -0.00200 0.00000 0.00000 Br1 0.04100 0.04700 0.03700 0.00200 0.00000 0.00000 Br2 0.03500 0.03500 0.03600 0.00200 0.00000 0.00000 Cl1 0.02500 0.01600 0.04000 -0.00500 0.00000 0.00000 I1 0.03300 0.03100 0.03100 0.00000 0.00000 0.00000