data_global _chemical_name_mineral 'Gratianite' loop_ _publ_author_name 'Ciobanu C L' 'Brugger J' 'Cook N J' 'Mills S J' 'Elliott P' 'Damian G' 'Damian F' _journal_name_full 'American Mineralogist' _journal_volume 99 _journal_year 2014 _journal_page_first 1163 _journal_page_last 1170 _publ_section_title ; Gratianite, MnBi2S4, a new mineral from the Baita Bihor skarn, Romania ; _database_code_amcsd 0020334 _chemical_compound_source 'Baita Bihor skarn deposit, Bihor County, Romania' _chemical_formula_sum 'Bi3.95 Sb.036 Fe.65 Mn1.102 Pb.142 Cu.085 Cd.018 Ag.002 S8 Se.024 Te.014' _cell_length_a 12.677 _cell_length_b 3.9140 _cell_length_c 14.758 _cell_angle_alpha 90 _cell_angle_beta 115.31 _cell_angle_gamma 90 _cell_volume 661.968 _exptl_crystal_density_diffrn 6.141 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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_occupancy _atom_site_U_iso_or_equiv Bi1 0.22003 0.00000 0.36822 0.98750 0.02510 Sb1 0.22003 0.00000 0.36822 0.00903 0.02510 Bi2 0.35329 0.00000 0.13829 0.98750 0.02790 Sb2 0.35329 0.00000 0.13829 0.00903 0.02790 Fe3 0.00000 0.00000 0.50000 0.65000 0.02500 Mn3 0.00000 0.00000 0.50000 0.10200 0.02500 Pb3 0.00000 0.00000 0.50000 0.14200 0.02500 Cu3 0.00000 0.00000 0.50000 0.08500 0.02500 Cd3 0.00000 0.00000 0.50000 0.01800 0.02500 Ag3 0.00000 0.00000 0.50000 0.00200 0.02500 Mn4 0.00000 0.00000 0.00000 1.00000 0.02700 S1 0.65370 0.00000 0.04220 1.00000 0.02100 Se1 0.65370 0.00000 0.04220 0.00298 0.02100 Te1 0.65370 0.00000 0.04220 0.00174 0.02100 S2 0.01320 0.00000 0.17330 1.00000 0.02200 Se2 0.01320 0.00000 0.17330 0.00298 0.02200 Te2 0.01320 0.00000 0.17330 0.00174 0.02200 S3 0.60440 0.00000 0.44920 1.00000 0.02100 Se3 0.60440 0.00000 0.44920 0.00298 0.02100 Te3 0.60440 0.00000 0.44920 0.00174 0.02100 S4 0.83100 0.00000 0.32000 1.00000 0.02300 Se4 0.83100 0.00000 0.32000 0.00298 0.02300 Te4 0.83100 0.00000 0.32000 0.00174 0.02300 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 Bi1 0.02830 0.02360 0.02470 0.00000 0.01260 0.00000 Sb1 0.02830 0.02360 0.02470 0.00000 0.01260 0.00000 Bi2 0.02980 0.02810 0.02740 0.00000 0.01400 0.00000 Sb2 0.02980 0.02810 0.02740 0.00000 0.01400 0.00000 Fe3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Mn3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Pb3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Cu3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Cd3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Ag3 0.02100 0.02700 0.03100 0.00000 0.01300 0.00000 Mn4 0.03000 0.03100 0.02400 0.00000 0.01500 0.00000 S1 0.01700 0.02200 0.02400 0.00000 0.00900 0.00000 Se1 0.01700 0.02200 0.02400 0.00000 0.00900 0.00000 Te1 0.01700 0.02200 0.02400 0.00000 0.00900 0.00000 S2 0.02000 0.02000 0.02600 0.00000 0.01100 0.00000 Se2 0.02000 0.02000 0.02600 0.00000 0.01100 0.00000 Te2 0.02000 0.02000 0.02600 0.00000 0.01100 0.00000 S3 0.01400 0.02400 0.02000 0.00000 0.00300 0.00000 Se3 0.01400 0.02400 0.02000 0.00000 0.00300 0.00000 Te3 0.01400 0.02400 0.02000 0.00000 0.00300 0.00000 S4 0.02000 0.02700 0.03200 0.00000 0.01900 0.00000 Se4 0.02000 0.02700 0.03200 0.00000 0.01900 0.00000 Te4 0.02000 0.02700 0.03200 0.00000 0.01900 0.00000