data_global _chemical_name_mineral 'Macdonaldite' loop_ _publ_author_name 'Cannillo E' 'Rossi G' 'Ungaretti L' _journal_name_full 'Atti della Accademia Nazionale dei Lincei' _journal_volume 45 _journal_year 1968 _journal_page_first 399 _journal_page_last 414 _publ_section_title ; The crystal structure of macdonaldite Note: x(Si4) corrected ; _database_code_amcsd 0012053 _chemical_compound_source 'Fresno County, California, USA' _chemical_formula_sum 'Ba Ca4 Si16 O48.4 H22.24' _cell_length_a 14.081 _cell_length_b 13.109 _cell_length_c 23.560 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4348.889 _exptl_crystal_density_diffrn 2.358 _symmetry_space_group_name_H-M 'C m c m' 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' '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 Ba 0.00000 0.20540 0.25000 1.00000 0.00887 Ca1 0.00000 0.25220 -0.00220 1.00000 0.00697 Ca2 0.25000 0.25000 0.00000 1.00000 0.00507 Si1 0.10980 0.14730 0.11530 1.00000 0.00215 Si2 0.38950 0.14060 0.11700 1.00000 0.00304 Si3 0.25240 0.26950 0.18350 1.00000 0.00101 Si4 0.25120 0.46420 0.10250 1.00000 0.00127 O1 0.12120 0.20730 0.05820 1.00000 0.01444 O2 0.15420 0.20980 0.17010 1.00000 0.01621 O3 0.25360 0.42340 0.03860 1.00000 0.01418 O4 0.15680 0.03520 0.11490 1.00000 0.02229 O5 0.25710 0.36990 0.14760 1.00000 0.01532 O6 0.37510 0.19980 0.05990 1.00000 0.01482 O7 0.34640 0.02510 0.11590 1.00000 0.03002 O8 0.34190 0.19740 0.17140 1.00000 0.01520 Wat9 0.00000 0.13190 0.13480 1.00000 0.00811 Wat10 0.24910 0.30020 0.25000 1.00000 0.01545 Wat11 0.50000 0.12390 0.13390 1.00000 0.01355 Wat12 0.00000 0.42170 0.04040 1.00000 0.06789 Wat13 0.00000 0.38300 0.18250 1.00000 0.06991 O14 0.50000 0.38230 0.16820 0.64000 0.05864 O15 0.50000 0.41880 0.04070 1.00000 0.08144 O16 0.10510 0.02270 0.25000 1.00000 0.03470 Wat17 0.35740 0.01120 0.25000 0.56000 0.07979