data_global _chemical_name_mineral 'Afwillite' loop_ _publ_author_name 'Malik K M A' 'Jeffery J W' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 32 _journal_year 1976 _journal_page_first 475 _journal_page_last 480 _publ_section_title ; A re-investigation of the structure of afwillite ; _database_code_amcsd 0009551 _chemical_formula_sum 'Ca3 Si2 O10 H6' _cell_length_a 16.278 _cell_length_b 5.6321 _cell_length_c 13.236 _cell_angle_alpha 90 _cell_angle_beta 134.898 _cell_angle_gamma 90 _cell_volume 859.577 _exptl_crystal_density_diffrn 2.646 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+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 Cal 0.19680 0.03703 0.29200 ? Ca2 0.80171 0.04990 0.21213 ? Ca3 0.50392 0.02829 0.03131 ? Si1 0.11768 0.05129 0.00184 ? Si2 0.86923 0.98073 0.00188 ? O1 0.99020 0.90943 0.34297 ? O2 0.00197 0.90887 0.15827 ? O3 0.78272 0.97821 0.02343 ? O4 0.21228 0.05467 0.98665 ? O5 0.33680 0.73414 0.39691 ? O6 0.36651 0.26997 0.44054 ? O7 0.15230 0.27093 0.10640 ? O8 0.13667 0.80824 0.08125 ? O9 0.59284 0.89321 0.26963 ? O10 0.41837 0.96957 0.26654 ? H21 0.49600 0.41500 0.24300 0.10000 H43 0.22800 0.24000 0.00000 0.10000 H93 0.15000 0.45000 0.37500 0.14000 H910 0.03000 0.36000 0.27000 0.14000 H101 0.43000 0.10500 0.31200 0.19000 H104 0.34600 0.97500 0.16400 0.19000 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 Cal 0.00610 0.00660 0.00630 0.00040 0.00420 0.00060 Ca2 0.00670 0.01100 0.00780 -0.00010 0.00510 -0.00250 Ca3 0.00600 0.00710 0.01280 0.00060 0.00570 0.00170 Si1 0.00630 0.00630 0.00570 -0.00060 0.00420 -0.00010 Si2 0.00600 0.00540 0.00600 -0.00010 0.00430 0.00010 O1 0.00720 0.01800 0.00730 0.00100 0.00390 -0.00080 O2 0.00670 0.01710 0.00690 0.00140 0.00410 0.00190 O3 0.00890 0.01230 0.01000 -0.00060 0.00770 -0.00020 O4 0.01130 0.00950 0.01350 -0.00210 0.01030 -0.00170 O5 0.00930 0.00720 0.00750 0.00100 0.01080 0.00360 O6 0.01000 0.00910 0.01390 -0.00090 0.00800 -0.00300 O7 0.01020 0.00730 0.00990 -0.00010 0.00770 -0.00160 O8 0.01080 0.00760 0.01100 -0.00020 0.00840 0.00170 O9 0.01240 0.01590 0.01280 0.00060 0.00840 -0.00220 O10 0.01940 0.01860 0.02260 0.00320 0.01390 0.00730 H21 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H43 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H101 7.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H104 7.00000 0.00000 0.00000 0.00000 0.00000 0.00000