data_global _chemical_name_mineral 'Holdawayite' loop_ _publ_author_name 'Peacor D R' 'Rouse R C' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 637 _journal_page_last 642 _publ_section_title ; Holdawayite, Mn6(CO3)2(OH)7(Cl,OH), a structure containing anions in zeolite-like channels ; _database_code_amcsd 0001165 _chemical_formula_sum 'Mn11.16 C4 O26 Cl1.69 H14' _cell_length_a 23.437 _cell_length_b 3.3137 _cell_length_c 16.618 _cell_angle_alpha 90 _cell_angle_beta 111.15 _cell_angle_gamma 90 _cell_volume 1203.670 _exptl_crystal_density_diffrn 3.176 _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 Mn1 0.09650 0.00000 0.29710 0.97000 ? Mn2 0.43500 0.00000 0.22290 1.00000 ? Mn3 0.84400 0.00000 0.31670 0.96000 ? Mn4 0.67750 0.00000 0.17290 0.76000 ? Mn5 0.66610 0.00000 0.49150 0.96000 ? Mn6 0.83740 0.00000 0.01640 0.93000 ? C1 0.73060 0.00000 0.36500 1.00000 ? C2 0.28580 0.00000 0.13780 1.00000 ? O1 0.74630 0.00000 0.29730 1.00000 ? O2 0.77210 0.00000 0.44210 1.00000 ? O3 0.91870 0.00000 0.13120 1.00000 ? O4 0.12550 0.00000 0.18930 1.00000 ? O5 0.63110 0.00000 0.03850 1.00000 ? O6 0.53530 0.00000 0.24580 1.00000 ? O7 0.36580 0.00000 0.40230 1.00000 ? O8 0.29840 0.00000 0.06770 1.00000 ? O9 0.93310 0.00000 0.30580 1.00000 ? O10 0.10640 0.00000 0.42690 1.00000 ? O11 0.67320 0.00000 0.35720 1.00000 ? O12 0.22880 0.00000 0.13020 1.00000 ? O13 0.32910 0.00000 0.21310 1.00000 ? Cl1 0.00000 0.00000 0.00000 0.23000 0.03130 Cl2 0.00000 0.00000 0.50000 0.24000 0.03850 Cl3 0.00000 0.50000 0.50000 0.26000 0.03060 Cl4 0.00000 0.26250 0.50000 0.17000 0.02120 Cl5 0.00000 0.15470 0.00000 0.31000 0.08400 H1 0.96000 0.00000 0.36000 1.00000 ? H2 0.59600 0.00000 0.01900 1.00000 ? H3 0.94300 0.00000 0.10600 1.00000 ? H4 0.40100 0.00000 0.42300 1.00000 ? H5 0.08400 0.00000 0.45300 1.00000 ? H6 0.53400 0.00000 0.18300 1.00000 ? H7 0.10900 0.00000 0.14800 1.00000 ? 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 Mn1 0.01430 0.01340 0.01400 0.00000 0.00590 0.00000 Mn2 0.01460 0.00880 0.01570 0.00000 0.00620 0.00000 Mn3 0.01440 0.01340 0.01600 0.00000 0.00620 0.00000 Mn4 0.01420 0.01470 0.01360 0.00000 0.00470 0.00000 Mn5 0.02090 0.01270 0.01260 0.00000 0.00300 0.00000 Mn6 0.02030 0.01250 0.01460 0.00000 0.00780 0.00000 C1 0.01570 0.00970 0.01680 0.00000 0.00700 0.00000 C2 0.01400 0.00700 0.02120 0.00000 0.00900 0.00000 O1 0.00930 0.02400 0.00750 0.00000 0.00520 0.00000 O2 0.01130 0.02650 0.00640 0.00000 -0.00120 0.00000 O3 0.01150 0.01460 0.01080 0.00000 0.00780 0.00000 O4 0.01580 0.01820 0.00620 0.00000 0.00500 0.00000 O5 0.00950 0.01980 0.00680 0.00000 0.00070 0.00000 O6 0.01550 0.01170 0.01750 0.00000 0.00230 0.00000 O7 0.00430 0.01970 0.01010 0.00000 0.00020 0.00000 O8 0.02000 0.02580 0.00960 0.00000 0.00940 0.00000 O9 0.00430 0.01680 0.00960 0.00000 0.00050 0.00000 O10 0.01080 0.01810 0.00600 0.00000 0.00510 0.00000 O11 0.00780 0.01640 0.02300 0.00000 0.01130 0.00000 O12 0.00350 0.02530 0.02140 0.00000 0.00380 0.00000 O13 0.00550 0.02460 0.01030 0.00000 0.00100 0.00000