data_global _chemical_name_mineral 'Schullerite' loop_ _publ_author_name 'Rastsvetaeva R K' 'Aksenov S' 'Chukanov N' _journal_name_full 'Doklady Chemistry' _journal_volume 437 _journal_year 2011 _journal_page_first 90 _journal_page_last 94 _publ_section_title ; Crystal structure of schullerite, a new mineral of the heterophyllosilicate family ; _database_code_amcsd 0019755 _chemical_compound_source 'the Eifel volcanic area, Germany' _chemical_formula_sum 'Ba1.6 Sr.3 K.1 Ti1.3 Nb.2 Fe1.4 Al.2 Mg.9 Na1.1 Mn.5 Ca.4 Si4 O17 F' _cell_length_a 5.4027 _cell_length_b 7.0656 _cell_length_c 10.2178 _cell_angle_alpha 99.816 _cell_angle_beta 99.624 _cell_angle_gamma 90.085 _cell_volume 378.747 _exptl_crystal_density_diffrn 3.982 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 BaA1 0.99020 0.58400 0.60000 0.60000 0.01102 SrA1 0.99020 0.58400 0.60000 0.30000 0.01102 KA1 0.99020 0.58400 0.60000 0.10000 0.01102 BaA2 0.53340 0.11590 0.73330 1.00000 0.01532 TiM1 0.94450 0.04960 0.45750 0.70000 0.01115 NbM1 0.94450 0.04960 0.45750 0.20000 0.01115 Fe3+M1 0.94450 0.04960 0.45750 0.10000 0.01115 TiM2 0.57760 0.64960 0.87580 0.60000 0.00709 AlM2 0.57760 0.64960 0.87580 0.20000 0.00709 MgM2 0.57760 0.64960 0.87580 0.20000 0.00709 NaM3 0.51910 0.97420 0.16170 1.00000 0.01229 MnM4 0.01850 0.72300 0.16520 0.50000 0.01456 CaM4 0.01850 0.72300 0.16520 0.40000 0.01456 NaM4 0.01850 0.72300 0.16520 0.10000 0.01456 Fe3+M5 0.54000 0.46580 0.16220 0.55000 0.01900 MgM5 0.54000 0.46580 0.16220 0.45000 0.01900 Fe2+M6 0.01460 0.22620 0.16730 0.60000 0.01418 MgM6 0.01460 0.22620 0.16730 0.25000 0.01418 Fe3+M6 0.01460 0.22620 0.16730 0.15000 0.01418 Si1 0.43830 0.31890 0.44260 1.00000 0.00937 Si2 0.08400 0.37770 0.89350 1.00000 0.01165 Si3 0.08180 0.93370 0.89470 1.00000 0.01013 Si4 0.44270 0.76870 0.44020 1.00000 0.01127 O1 0.71010 0.87230 0.51030 1.00000 0.01013 O2 0.81710 0.45130 0.82280 1.00000 0.01216 O3 0.81400 0.82600 0.82380 1.00000 0.02153 O4 0.70800 0.25110 0.50980 1.00000 0.01773 O5 0.31060 0.82820 0.82600 1.00000 0.00988 O6 0.21600 0.87100 0.50510 1.00000 0.02280 O7 0.45870 0.55680 0.49160 1.00000 0.01444 O8 0.06500 0.14220 0.83590 1.00000 0.02026 O9 0.30960 0.44820 0.82080 1.00000 0.01317 O10 0.21500 0.25050 0.51060 1.00000 0.01697 O11 0.14500 0.43800 0.05220 1.00000 0.02280 O12 0.63200 0.68500 0.05030 1.00000 0.02280 O13 0.39600 0.72700 0.27960 1.00000 0.02786 O14 0.13200 0.95000 0.05480 1.00000 0.02406 O15 0.38100 0.27300 0.27920 1.00000 0.02913 O16 0.88500 0.02000 0.28030 1.00000 0.03040 O17 0.87800 0.48000 0.28050 1.00000 0.02558 F 0.65400 0.21200 0.05580 1.00000 0.03546