data_global _chemical_name_mineral 'Graeserite' loop_ _publ_author_name 'Biagioni C' 'Bonaccorsi E' 'Perchiazzi N' 'Halenius U' 'Zaccarini F' _journal_name_full 'Mineralogical Magazine' _journal_volume 84 _journal_year 2020 _journal_page_first 766 _journal_page_last 777 _publ_section_title ; Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy: occurrence and crystal-chemistry Note: Sample F ; _database_code_amcsd 0020901 _chemical_compound_source 'Monte Arsiccio mine, Apuan Alps, Italy' _chemical_formula_sum 'Ti6.06 Fe.94 As.69 Sb.31 O14 Ba.232' _cell_length_a 5.0225 _cell_length_b 14.3114 _cell_length_c 7.1743 _cell_angle_alpha 90 _cell_angle_beta 104.878 _cell_angle_gamma 90 _cell_volume 498.393 _exptl_crystal_density_diffrn 4.584 _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 TiM1 0.00000 0.50000 0.50000 1.00000 0.01020 TiM2 -0.50000 0.61918 0.50000 0.71000 0.00860 FeM2 -0.50000 0.61918 0.50000 0.29000 0.00860 TiM3 -0.38100 0.80959 0.81403 0.91000 0.00870 FeM3 -0.38100 0.80959 0.81403 0.09000 0.00870 As -0.25300 0.50000 0.91400 0.34500 0.01200 Sb -0.30600 0.50000 0.93000 0.15500 0.01200 O1 -0.27120 0.90210 0.66180 1.00000 0.01570 O2 -0.26740 0.70340 0.67850 1.00000 0.01410 O3 -0.50000 0.71220 0.00000 1.00000 0.01200 O4 -0.50000 0.90170 0.00000 1.00000 0.01610 O5 -0.28010 0.50000 0.64860 1.00000 0.01720 Ba -0.49300 0.50000 -0.01230 0.11600 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 TiM1 0.00960 0.00730 0.01280 0.00000 0.00120 0.00000 TiM2 0.00640 0.00830 0.01100 0.00000 0.00170 0.00000 FeM2 0.00640 0.00830 0.01100 0.00000 0.00170 0.00000 TiM3 0.00740 0.00900 0.00950 0.00150 0.00190 0.00270 FeM3 0.00740 0.00900 0.00950 0.00150 0.00190 0.00270 As 0.02200 0.00710 0.00600 0.00000 0.00300 0.00000 Sb 0.02200 0.00710 0.00600 0.00000 0.00300 0.00000 O1 0.01800 0.01200 0.01700 -0.00100 0.00400 0.00200 O2 0.01000 0.01600 0.01600 0.00200 0.00200 0.00100 O3 0.01700 0.00800 0.01100 0.00000 0.00300 0.00000 O4 0.01700 0.00800 0.02400 0.00000 0.00700 0.00000 O5 0.01800 0.01800 0.01700 0.00000 0.00800 0.00000