data_global _chemical_name_mineral 'Magnesiochloritoid' loop_ _publ_author_name 'Comodi P' 'Mellini M' 'Zanazzi P F' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 18 _journal_year 1992 _journal_page_first 483 _journal_page_last 490 _publ_section_title ; Magnesiochloritoid: compressibility and high pressure structure refinement Sample: WRS (whole reciprocal space), P = 0.001 kbar ; _database_code_amcsd 0007686 _chemical_formula_sum 'Al2 (Mg.65 Fe.35) Si O7 H2' _cell_length_a 9.434 _cell_length_b 5.452 _cell_length_c 18.136 _cell_angle_alpha 90 _cell_angle_beta 101.42 _cell_angle_gamma 90 _cell_volume 914.342 _exptl_crystal_density_diffrn 3.362 _symmetry_space_group_name_H-M 'C 1 2/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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Al1A 0.25000 0.25000 0.00000 1.00000 ? Al2A 0.00000 0.40260 0.25000 1.00000 ? Mg1B 0.08400 0.74590 0.00090 0.65000 ? Fe1B 0.08400 0.74590 0.00090 0.35000 ? Al2B 0.25000 0.65370 0.24890 1.00000 ? Si 0.46400 0.40290 0.15590 1.00000 ? O1A 0.11480 0.39230 0.05300 1.00000 ? O1B 0.26460 0.94500 0.05010 1.00000 ? O1C 0.42670 0.39790 0.06390 1.00000 ? O2A 0.39440 0.15920 0.18810 1.00000 ? O2B 0.39490 0.64810 0.18720 1.00000 ? O2C 0.13920 0.90360 0.18690 1.00000 ? O2D 0.14850 0.40190 0.20170 1.00000 ? H1A 0.13090 0.38510 0.10160 1.00000 0.03880 H1B 0.21540 0.54920 -0.09540 1.00000 0.03290 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 Al1A 0.00410 0.00490 0.00540 -0.00010 0.00090 0.00010 Al2A 0.00330 0.00420 0.00540 0.00000 0.00140 0.00000 Mg1B 0.00460 0.00600 0.00980 -0.00040 0.00150 -0.00060 Fe1B 0.00460 0.00600 0.00980 -0.00040 0.00150 -0.00060 Al2B 0.00360 0.00340 0.00560 -0.00060 0.00090 -0.00030 Si 0.00280 0.00320 0.00320 -0.00010 0.00020 0.00010 O1A 0.00690 0.00940 0.00510 0.00020 0.00160 -0.00080 O1B 0.00810 0.00640 0.00430 -0.00080 0.00050 0.00020 O1C 0.00610 0.00730 0.00380 -0.00080 0.00020 -0.00010 O2A 0.00380 0.00440 0.00580 0.00000 0.00120 0.00030 O2B 0.00400 0.00390 0.00630 0.00050 0.00140 -0.00020 O2C 0.00370 0.00400 0.00620 0.00000 0.00030 0.00030 O2D 0.00310 0.00400 0.00430 -0.00050 0.00050 -0.00010