data_global _chemical_name_mineral 'Xonotlite' loop_ _publ_author_name 'Kudoh Y' 'Takeuchi Y' _journal_name_full 'Mineralogical Journal' _journal_volume 9 _journal_year 1979 _journal_page_first 349 _journal_page_last 373 _publ_section_title ; Polytypism in xonotlite: (I) Structure of an A-1 polytype ; _database_code_amcsd 0014421 _chemical_compound_source 'Heguri, Chiba Prefecture, Japan' _chemical_formula_sum 'Ca6 Si6 O19 H2' _cell_length_a 8.712 _cell_length_b 7.363 _cell_length_c 14.023 _cell_angle_alpha 89.99 _cell_angle_beta 90.36 _cell_angle_gamma 102.18 _cell_volume 879.259 _exptl_crystal_density_diffrn 2.701 _symmetry_space_group_name_H-M 'A -1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '-x,-y,-z' '-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.50460 0.00160 0.25230 0.00747 Ca2 0.13350 0.16450 0.16840 0.01064 Ca3 0.13850 0.65370 0.17070 0.00747 Si1 0.21180 0.21700 0.88410 0.00659 Si2 0.21180 0.63890 0.88430 0.00659 Si3 0.31820 0.95470 0.02810 0.00621 O1 0.50000 0.00000 0.00000 0.02090 O2 0.21900 0.43030 0.92110 0.01532 O3 0.35120 0.71790 0.80960 0.01229 O4 0.34340 0.20590 0.80870 0.01216 O5 0.22970 0.11160 0.98600 0.01267 O6 0.22940 0.75380 0.98580 0.01355 O7 0.04240 0.63820 0.83260 0.01165 O8 0.04630 0.13390 0.83700 0.01191 O9 0.29880 0.95060 0.13900 0.00621 O-H10 0.29770 0.44810 0.13470 0.01672 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 Ca1 0.00478 0.00656 0.01096 0.00062 -0.00181 -0.00051 Ca2 0.01029 0.00787 0.01395 0.00342 0.00181 0.00256 Ca3 0.00735 0.00577 0.00996 0.00217 0.00000 0.00051 Si1 0.00808 0.00394 0.00797 0.00124 0.00000 0.00205 Si2 0.00698 0.00446 0.00797 0.00155 0.00000 0.00000 Si3 0.00478 0.00551 0.00797 0.00093 0.00060 -0.00051 O1 0.01176 0.02362 0.02690 0.00248 0.00363 -0.00153 O2 0.02241 0.01102 0.01395 0.00621 -0.00181 -0.00051 O3 0.01176 0.01076 0.01395 0.00279 0.00423 0.00000 O4 0.01176 0.01023 0.01395 0.00062 0.00000 0.00205 O5 0.01506 0.01260 0.01195 0.00652 0.00000 0.00205 O6 0.01653 0.01233 0.01096 0.00093 0.00121 -0.00205 O7 0.00551 0.01050 0.01893 0.00217 -0.00786 -0.00102 O8 0.01139 0.01470 0.00897 0.00062 0.00423 0.00205 O9 0.01029 0.00630 0.00199 0.00062 -0.00242 0.00051 O-H10 0.00918 0.01811 0.02291 0.00310 -0.00121 -0.00153