data_global _chemical_name_mineral 'Cafarsite' loop_ _publ_author_name 'Gatta G D' 'Rotiroti N' 'Camara F' 'Meven M' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 45 _journal_year 2018 _journal_page_first 819 _journal_page_last 829 _publ_section_title ; On the labyrinthine world of arsenites: a single-crystal neutron and X-ray diffraction study of cafarsite Note: xray final province, Italy ; _database_code_amcsd 0020738 _chemical_compound_source 'Mount Leone-Arbola nappe, Alpe Devero area, Verbano-Cusio-Ossola' _chemical_formula_sum 'As28 Ca16 Ti6 Fe7.536 Mn2 O84 F.941' _cell_length_a 15.9507 _cell_length_b 15.9507 _cell_length_c 15.9507 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4058.254 _exptl_crystal_density_diffrn 4.025 _symmetry_space_group_name_H-M 'P n 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,1/2+x,-y' '1/2+z,-x,1/2+y' '-z,1/2+x,1/2+y' '-z,-x,-y' 'y,1/2-z,1/2-x' '1/2-y,1/2-z,x' '1/2-y,z,1/2-x' 'y,z,x' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2+z' '1/2+x,1/2+y,-z' '-x,-y,-z' '1/2-z,1/2-x,y' '1/2-z,x,1/2-y' 'z,1/2-x,1/2-y' 'z,x,y' '-y,1/2+z,1/2+x' '1/2+y,1/2+z,-x' '1/2+y,-z,1/2+x' '-y,-z,-x' '1/2-x,y,1/2-z' 'x,1/2-y,1/2-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 As1 0.37638 0.37638 0.37638 1.00000 0.00541 As2 0.22921 0.97783 0.03845 1.00000 0.00445 As3 0.39276 0.64083 0.35164 1.00000 0.00808 Ca1a 0.15270 0.15270 0.15270 0.14300 0.00200 Ca1b 0.16339 0.16339 0.16339 0.85700 0.00200 Ca2 0.09341 0.62515 0.35629 1.01200 0.00640 Ti1a 0.95176 0.75000 0.25000 0.64200 0.00370 Ti1b 0.95176 0.75000 0.25000 0.35800 0.00370 Fe1 0.25000 0.75000 0.75000 0.86800 0.03300 Fe2 -0.00609 0.25000 0.25000 0.82200 0.00229 Mn1a 0.00000 0.00000 0.00000 0.41300 0.00516 Mn1b 0.00000 0.00000 0.00000 0.58700 0.00516 O1 -0.00547 0.98129 0.13702 1.00000 0.00750 O2 0.30976 0.00360 0.35984 1.00000 0.00800 O3 0.28784 0.63300 0.04765 1.00000 0.00820 O4 0.16380 0.73782 0.14561 1.00000 0.00940 O5 0.17405 0.59476 0.22248 1.06700 0.04320 O6 0.03245 0.66390 0.22564 1.00000 0.00840 O7 0.17329 0.41767 0.21345 1.02700 0.02080 F 0.75000 0.75000 0.75000 0.94100 0.00960 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 As1 0.00541 0.00541 0.00541 0.00145 0.00145 0.00145 As2 0.00514 0.00409 0.00412 -0.00095 -0.00038 0.00027 As3 0.01166 0.00575 0.00682 -0.00045 0.00410 0.00077 Ca2 0.00600 0.00690 0.00630 -0.00210 -0.00076 0.00032 Ti1a 0.00290 0.00470 0.00350 0.00000 0.00000 0.00121 Ti1b 0.00290 0.00470 0.00350 0.00000 0.00000 0.00121 Fe1 0.08680 0.00300 0.00920 0.00000 0.00000 0.00000 Fe2 0.00120 0.00270 0.00300 0.00000 0.00000 -0.00150 Mn1a 0.00520 0.00520 0.00520 0.00143 0.00143 0.00143 Mn1b 0.00520 0.00520 0.00520 0.00143 0.00143 0.00143 O1 0.00910 0.00550 0.00800 0.00330 0.00000 -0.00240 O2 0.01130 0.00960 0.00320 -0.00170 -0.00130 0.00180 O3 0.01060 0.00320 0.01090 0.00110 -0.00190 -0.00090 O4 0.00850 0.00750 0.01230 0.00000 0.00460 0.00150 O5 0.03610 0.05430 0.03930 0.03530 0.02110 0.03430 O6 0.00740 0.00950 0.00830 0.00270 0.00290 0.00090 O7 0.02540 0.02790 0.00910 -0.01770 0.00110 -0.00770 F 0.00960 0.00960 0.00960 0.00000 0.00000 0.00000