data_global _chemical_name_mineral 'Ruizite' loop_ _publ_author_name 'Fendrich K V' 'Downs R T' 'Origlieri M J' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 72 _journal_year 2016 _journal_page_first 959 _journal_page_last 963 _publ_section_title ; Redetermination of ruizite, Ca2Mn3+2[Si4O11(OH)](OH)2*2H2O ; _database_code_amcsd 0020603 _chemical_compound_source 'Wessels mine, Northern Cape Province, South Africa' _chemical_formula_sum '(Ca1.9 Sr.06 Mg.04) (Mn1.88 Fe.07 Al.05) Si4 O17 H8' _cell_length_a 9.0360 _cell_length_b 6.1683 _cell_length_c 11.9601 _cell_angle_alpha 90 _cell_angle_beta 91.433 _cell_angle_gamma 90 _cell_volume 666.409 _exptl_crystal_density_diffrn 2.907 _symmetry_space_group_name_H-M 'C 1 2 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' 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 Ca 0.29482 0.98390 0.73974 0.95000 0.01019 Sr 0.29482 0.98390 0.73974 0.03000 0.01019 Mg 0.29482 0.98390 0.73974 0.02000 0.01019 Mn 0.74915 0.73730 0.99906 0.94000 0.00679 Fe 0.74915 0.73730 0.99906 0.03500 0.00679 Al 0.74915 0.73730 0.99906 0.02500 0.00679 Si1 0.96440 0.98730 0.84877 1.00000 0.00607 Si2 0.89549 0.00160 0.60450 1.00000 0.00840 O1 0.12600 0.98550 0.90820 1.00000 0.00880 O2 0.00760 0.98910 0.71434 1.00000 0.00940 O3 0.86520 0.76990 0.86920 1.00000 0.00960 O4 0.13020 0.20310 0.12760 1.00000 0.00700 O5 0.00000 0.04020 0.50000 1.00000 0.01690 O6 0.77690 0.19130 0.61460 1.00000 0.01210 O7 0.81830 0.76110 0.59470 1.00000 0.01520 O8 0.63170 0.98860 0.95350 1.00000 0.00960 O9 0.55700 0.97430 0.72130 1.00000 0.02010 H1 0.79200 0.76000 0.53600 1.00000 0.04000 H2 0.61700 0.02900 0.90500 1.00000 0.04000 H3 0.59400 0.04100 0.67900 1.00000 0.04000 H4 0.58600 0.96700 0.77800 1.00000 0.04000 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 Ca 0.01290 0.01010 0.00760 -0.00170 0.00170 -0.00060 Sr 0.01290 0.01010 0.00760 -0.00170 0.00170 -0.00060 Mg 0.01290 0.01010 0.00760 -0.00170 0.00170 -0.00060 Mn 0.00740 0.00680 0.00620 0.00026 0.00176 0.00027 Fe 0.00740 0.00680 0.00620 0.00026 0.00176 0.00027 Al 0.00740 0.00680 0.00620 0.00026 0.00176 0.00027 Si1 0.00630 0.00710 0.00490 -0.00020 0.00090 0.00020 Si2 0.01010 0.01000 0.00510 -0.00200 0.00080 -0.00030 O1 0.00710 0.00980 0.00940 0.00100 -0.00060 -0.00200 O2 0.00940 0.01420 0.00450 -0.00100 0.00120 0.00000 O3 0.00700 0.01000 0.01200 -0.00120 0.00250 -0.00240 O4 0.00900 0.00700 0.00500 -0.00140 0.00180 0.00050 O5 0.01900 0.02500 0.00700 0.00000 0.00430 0.00000 O6 0.01270 0.01380 0.00960 0.00180 -0.00060 -0.00110 O7 0.02100 0.01310 0.01120 -0.00350 -0.00540 0.00010 O8 0.01130 0.00870 0.00880 0.00100 -0.00060 -0.00300 O9 0.01720 0.02210 0.02130 -0.00600 0.00420 0.00100