data_global _chemical_name_mineral 'Roscoelite 1M' loop_ _publ_author_name 'Brigatti M F' 'Caprilli E' 'Marchesini M' 'Poppi L' _journal_name_full 'Clays and Clay Minerals' _journal_volume 51 _journal_year 2003 _journal_page_first 301 _journal_page_last 308 _publ_section_title ; The crystal structure of roscoelite-1M ; _database_code_amcsd 0020944 _chemical_compound_source 'Reppia, Val Graveglia, Italy' _chemical_formula_sum '(Ba.006 K.994) Al.89 Fe.15 Mg.1 Mn.062 V1.696 Ti.006 Si3.15 O12' _cell_length_a 5.292 _cell_length_b 9.131 _cell_length_c 10.206 _cell_angle_alpha 90 _cell_angle_beta 100.98 _cell_angle_gamma 90 _cell_volume 484.139 _exptl_crystal_density_diffrn 3.053 _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 BaA 0.00000 0.50000 0.00000 0.00600 0.02900 KA 0.00000 0.50000 0.00000 0.99400 0.02900 AlM1 0.00000 0.00000 0.50000 0.00110 0.00800 FeM1 0.00000 0.00000 0.50000 0.00400 0.00800 MgM1 0.00000 0.00000 0.50000 0.00270 0.00800 MnM1 0.00000 0.00000 0.50000 0.00170 0.00800 VM1 0.00000 0.00000 0.50000 0.04580 0.00800 AlM2 0.00000 0.33500 0.50000 0.01940 0.01100 FeM2 0.00000 0.33500 0.50000 0.07300 0.01100 MgM2 0.00000 0.33500 0.50000 0.04850 0.01100 MnM2 0.00000 0.33500 0.50000 0.03010 0.01100 VM2 0.00000 0.33500 0.50000 0.82510 0.01100 TiM2 0.00000 0.33500 0.50000 0.00300 0.01100 SiT 0.08050 0.16950 0.22540 0.78750 0.00800 AlT 0.08050 0.16950 0.22540 0.21250 0.00800 O1 0.04710 0.00000 0.17270 1.00000 0.02000 O2 0.31250 0.24490 0.16090 1.00000 0.01900 O3 0.14160 0.18250 0.38800 1.00000 0.01400 O4 0.10290 0.50000 0.39240 1.00000 0.01800 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 BaA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000 KA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000 AlM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 FeM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 MgM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 MnM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 VM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 TiM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000 SiT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000 AlT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000 O1 0.02600 0.01400 0.01700 0.00000 -0.00100 0.00000 O2 0.01500 0.02600 0.01500 -0.00800 0.00100 -0.00100 O3 0.01200 0.01600 0.01200 -0.00100 0.00200 0.00000 O4 0.01500 0.02300 0.01800 0.00000 0.00700 0.00000