data_global _chemical_name_mineral 'Yofortierite' loop_ _publ_author_name 'Hawthorne F C' 'Abdu Y A' 'Tait K T' 'Back M E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 243 _journal_page_last 251 _publ_section_title ; The crystal structure of yofortierite ; _database_code_amcsd 0019873 _chemical_compound_source 'Poudrette Quarry, Mont St. Hilaire, Quebec, Canada' _chemical_formula_sum 'Si8 Mn3.1 Mg1.02 Al.01 Ti.02 Fe.22 Zn.11 Ca.18 O29.28 H17.22' _cell_length_a 14.1686 _cell_length_b 17.8583 _cell_length_c 5.2919 _cell_angle_alpha 90 _cell_angle_beta 105.878 _cell_angle_gamma 90 _cell_volume 1287.907 _exptl_crystal_density_diffrn 2.407 _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 Si1 0.29667 0.41441 0.02119 1.00000 0.01390 Si2 0.29544 0.33245 0.52172 1.00000 0.01500 Mn1 0.50000 0.50000 0.00000 0.57000 0.01470 Mg1 0.50000 0.50000 0.00000 0.43000 0.01470 Al2 0.50000 0.41128 0.50000 0.00500 0.01710 Ti2 0.50000 0.41128 0.50000 0.01000 0.01710 Fe2 0.50000 0.41128 0.50000 0.11000 0.01710 Mn2 0.50000 0.41128 0.50000 0.63500 0.01710 Zn2 0.50000 0.41128 0.50000 0.05500 0.01710 Mg2 0.50000 0.41128 0.50000 0.01500 0.01710 Ca3 0.50000 0.31362 0.00000 0.09000 0.01830 Mn3 0.50000 0.31362 0.00000 0.63000 0.01830 Mg3 0.50000 0.31362 0.00000 0.28000 0.01830 O1 0.41446 0.40991 0.10740 1.00000 0.01770 O2 0.41240 0.33161 0.60840 1.00000 0.02380 O3 0.25000 0.25000 0.50000 1.00000 0.03160 O4 0.57540 0.50000 0.39660 0.67000 0.02080 Wat4 0.57540 0.50000 0.39660 0.33000 0.02080 O5 0.25720 0.50000 0.00700 1.00000 0.02120 O6 0.25093 0.37121 0.23290 1.00000 0.01900 O7 0.25140 0.37756 0.73340 1.00000 0.02000 Wat8 0.40650 0.23060 0.10330 1.00000 0.05060 Wat9 0.57760 0.00000 0.27600 0.82000 0.16000 Wat10 0.50000 0.12610 0.50000 0.82000 0.08800 H 0.64720 0.50000 0.45600 0.67000 0.07000 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 Si1 0.02040 0.01040 0.01200 -0.00120 0.00640 -0.00030 Si2 0.02330 0.01100 0.01120 -0.00150 0.00560 -0.00100 Mn1 0.02090 0.01320 0.01080 0.00000 0.00590 0.00000 Mg1 0.02090 0.01320 0.01080 0.00000 0.00590 0.00000 Al2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Ti2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Fe2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Mn2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Zn2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Mg2 0.01940 0.02080 0.01150 0.00000 0.00510 0.00000 Ca3 0.02290 0.01920 0.01240 0.00000 0.00400 0.00000 Mn3 0.02290 0.01920 0.01240 0.00000 0.00400 0.00000 Mg3 0.02290 0.01920 0.01240 0.00000 0.00400 0.00000 O1 0.02110 0.01600 0.01710 -0.00130 0.00700 -0.00200 O2 0.02580 0.03030 0.01550 0.00510 0.00580 -0.00310 O3 0.05800 0.01340 0.02500 -0.01240 0.01320 -0.00170 O4 0.02520 0.01910 0.01890 0.00000 0.00750 0.00000 Wat4 0.02520 0.01910 0.01890 0.00000 0.00750 0.00000 O5 0.02720 0.01310 0.02360 0.00000 0.00760 0.00000 O6 0.02420 0.01830 0.01550 -0.00030 0.00740 0.00470 O7 0.02630 0.02010 0.01410 -0.00210 0.00660 -0.00530 Wat8 0.05200 0.05200 0.04700 -0.01850 0.01210 0.00450 Wat9 0.12800 0.14500 0.25000 0.00000 0.12200 0.00000 Wat10 0.08900 0.07400 0.08500 0.00000 -0.00300 0.00000