data_global _chemical_name_mineral 'Trabzonite' loop_ _publ_author_name 'Armbruster T' 'Lazic B' 'Galuskina I O' 'Galuskin E V' 'Gnos E' 'Marzec K M' 'Gazeev V M' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 455 _journal_page_last 472 _publ_section_title ; Trabzonite, Ca4[Si3O9(OH)]OH: crystal structure, revised formula, new occurrence and relation to killalaite ; _database_code_amcsd 0018996 _chemical_compound_source 'Ikizdere, Turkey' _chemical_formula_sum 'Ca4 Si3 O11 H2' _cell_length_a 20.5805 _cell_length_b 10.3240 _cell_length_c 9.1053 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1934.631 _exptl_crystal_density_diffrn 2.902 _symmetry_space_group_name_H-M 'A m a 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,y,z' '1/2-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 0.35412 0.09773 0.05961 0.01130 Ca2 0.36296 0.09381 0.43914 0.01050 Ca3 0.25000 0.11905 -0.26110 0.01460 Ca4 0.50000 0.00000 0.62350 0.01240 Ca5 0.25000 -0.16686 -0.05094 0.01180 Ca6 0.50000 0.00000 0.21685 0.01070 Si1 0.37313 -0.11729 -0.24190 0.00890 Si2 0.49671 0.21342 -0.09381 0.00830 Si3 0.37396 -0.19912 0.24840 0.00980 O1 0.47470 0.14200 0.42740 0.01180 O2 0.46420 0.14750 0.04560 0.01370 O3 0.44170 0.21720 0.76990 0.01460 O4 0.44630 -0.11720 -0.16390 0.01400 O5 0.38970 -0.04760 0.23820 0.01200 O6 0.33860 -0.25730 -0.23480 0.01170 O7 0.33120 -0.25600 0.11790 0.01050 O8 0.32620 -0.01700 -0.15410 0.01080 O9 0.38810 0.93110 0.59320 0.01390 O10 0.32970 0.77730 0.39990 0.01460 O11 0.25000 0.01540 0.10620 0.01890 O12 0.25000 0.05040 0.48350 0.01890 H10 0.34800 0.81900 0.48500 0.05000 H11 0.25000 0.01900 0.21100 0.05000 H12 0.25000 -0.04000 0.45700 0.05000 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 0.01050 0.01200 0.01140 -0.00060 -0.00230 0.00060 Ca2 0.01010 0.01010 0.01120 0.00140 0.00070 0.00100 Ca3 0.00950 0.01640 0.01780 0.00000 0.00000 0.00640 Ca4 0.00910 0.01830 0.00980 -0.00260 0.00000 0.00000 Ca5 0.00830 0.01200 0.01520 0.00000 0.00000 0.00360 Ca6 0.01080 0.01140 0.01010 0.00030 0.00000 0.00000 Si1 0.00900 0.00810 0.00950 0.00010 0.00080 0.00030 Si2 0.00770 0.00780 0.00940 -0.00130 0.00020 0.00020 Si3 0.01050 0.00940 0.00960 -0.00080 -0.00110 0.00020 O1 0.01500 0.01000 0.01040 -0.00050 -0.00280 0.00040 O2 0.01600 0.01380 0.01100 0.00020 0.00360 0.00400 O3 0.01400 0.01560 0.01400 0.00290 -0.00140 -0.00020 O4 0.00800 0.01430 0.01900 0.00000 -0.00550 0.00150 O5 0.01300 0.00930 0.01320 -0.00140 -0.00270 0.00040 O6 0.01400 0.00880 0.01200 -0.00030 -0.00080 0.00010 O7 0.00800 0.01400 0.00960 -0.00170 -0.00480 -0.00120 O8 0.00900 0.01000 0.01400 0.00070 0.00020 0.00030 O9 0.01300 0.01700 0.01200 -0.00260 0.00030 0.00420 O10 0.01400 0.01500 0.01400 -0.00110 0.00470 -0.00110 O11 0.01400 0.02100 0.02100 0.00000 0.00000 -0.00400 O12 0.01600 0.01600 0.02500 0.00000 0.00000 -0.00200