data_global _chemical_name_mineral 'Favreauite' loop_ _publ_author_name 'Mills S J' 'Kampf A R' 'Christy A G' 'Housley R M' 'Thorne B' 'Chen Y S' 'Steele I M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 26 _journal_year 2014 _journal_page_first 771 _journal_page_last 781 _publ_section_title ; Favreauite, a new selenite mineral from the El Dragon mine, Bolivia Note: T = 100 K ; _database_code_amcsd 0020444 _chemical_compound_source 'El Dragon mine, Potosi Department, Bolivia' _chemical_formula_sum 'Pb.95 Ca.17 Bi.9 Cu5.81 Se4 O18 H3' _cell_length_a 9.860 _cell_length_b 9.860 _cell_length_c 9.700 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 943.030 _exptl_crystal_density_diffrn 4.817 _symmetry_space_group_name_H-M 'P 4/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-y,1/2+x,-z' 'y,1/2-x,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 Pb1 0.75000 0.25000 1.00000 0.95000 0.01474 Ca1 0.75000 0.25000 1.00000 0.17000 0.01474 Bi2 0.75000 0.75000 0.51701 0.90000 0.00427 Cu1 0.50000 0.50000 0.50000 0.96830 0.00960 Cu2 0.73943 0.51655 0.27943 0.96830 0.01080 Se 0.56624 0.53945 0.82772 1.00000 0.00979 O1 0.60970 0.62150 0.38590 1.00000 0.00710 O2 0.39740 0.56560 0.84470 1.00000 0.01920 O3 0.60100 0.56670 0.66050 1.00000 0.02530 O4 0.57870 0.36610 0.84190 1.00000 0.01830 Wat5 0.25000 0.25000 0.89790 1.00000 0.03000 O-H6 0.67810 0.33670 0.43650 0.20000 0.06300 O-H7 0.75000 0.25000 0.50000 0.20000 0.03300 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 Pb1 0.01472 0.01472 0.01480 0.00000 0.00000 0.00000 Ca1 0.01472 0.01472 0.01480 0.00000 0.00000 0.00000 Bi2 0.00424 0.00424 0.00430 0.00000 0.00000 0.00000 Cu1 0.01200 0.00940 0.00750 -0.00390 0.00130 0.00130 Cu2 0.00940 0.01280 0.01020 -0.00010 0.00060 -0.00470 Se 0.01050 0.01040 0.00840 -0.00470 -0.00030 -0.00090 O1 0.00700 0.00600 0.00800 -0.00260 -0.00050 -0.00020 O2 0.00700 0.02900 0.02200 0.00000 -0.00200 -0.01200 O3 0.02600 0.04100 0.00800 -0.02400 0.00000 0.00700 O4 0.02100 0.01400 0.01900 -0.00100 -0.01500 0.00000 Wat5 0.03400 0.03400 0.02100 0.00000 0.00000 0.00000 O-H6 0.04700 0.08400 0.05900 0.05000 0.03300 0.04300 O-H7 0.03200 0.03200 0.03300 0.00000 0.00000 0.00000