data_global _chemical_name_mineral 'Betpakdalite-CaMg' loop_ _publ_author_name 'Kampf A R' 'Mills S J' 'Rumsey M S' 'Dini M' 'Birch W D' 'Spratt J' 'Pluth J J' 'Steele I M' 'Jenkins R A' 'Pinch W W' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 1175 _journal_page_last 1207 _publ_section_title ; The heteropolymolybdate family: structural relations, nomenclature scheme and new species ; _database_code_amcsd 0019591 _chemical_compound_source 'Tsumeb, Namibia' _chemical_formula_sum 'Ca1.928 Na.072 Mg Mo8 As2 Fe3 O61.176 H48.352' _cell_length_a 19.5336 _cell_length_b 11.0637 _cell_length_c 15.2559 _cell_angle_alpha 90 _cell_angle_beta 131.528 _cell_angle_gamma 90 _cell_volume 2468.248 _exptl_crystal_density_diffrn 2.981 _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 Ca 0.15478 -0.17861 0.48479 0.48200 0.02920 Na 0.15478 -0.17861 0.48479 0.01800 0.02920 Mg 0.50000 0.00000 0.00000 1.00000 0.01520 Mo1 0.21485 -0.16051 0.19400 1.00000 0.00835 Mo2 0.37095 0.00000 0.19671 1.00000 0.00797 Mo3 0.37583 0.00000 0.42469 1.00000 0.01243 As -0.13470 0.00000 0.05865 1.00000 0.00844 Fe1 0.75000 0.75000 0.00000 1.00000 0.01106 Fe2 0.00000 0.00000 0.00000 1.00000 0.01209 O1 0.21258 0.00000 0.09237 1.00000 0.00980 O2 0.23791 0.00000 0.28512 1.00000 0.01150 O3 0.34240 -0.12493 0.10234 1.00000 0.01550 O4 0.35036 -0.11319 0.28652 1.00000 0.01300 O5 0.21873 -0.25423 0.10148 1.00000 0.01580 O6 0.09475 -0.12795 0.10119 1.00000 0.01530 O7 0.15162 -0.12422 -0.10525 1.00000 0.01820 O8 0.02891 0.00000 -0.10550 1.00000 0.01770 O9 0.37073 -0.12265 0.48874 1.00000 0.02310 O10 0.48694 0.00000 0.29210 1.00000 0.01750 O11 0.23494 -0.26014 0.29470 1.00000 0.02000 O12 0.50000 0.00000 0.50000 1.00000 0.02750 Wat1 0.46462 -0.13550 0.05700 1.00000 0.04950 Wat2 0.62820 0.00000 0.16560 1.00000 0.03890 Wat3 -0.20930 0.00000 0.22040 1.00000 0.03890 Wat4 0.12700 -0.04850 0.33880 0.52800 0.03880 Wat5 -0.10820 -0.02820 0.46070 0.51500 0.06400 Wat6 -0.29340 -0.04300 0.40600 0.54600 0.03720 Wat7 -0.23100 -0.19860 0.50530 0.49500 0.03630 Wat8 0.47700 -0.30860 0.35110 0.77000 0.06600 Wat9 0.05690 -0.23260 0.25780 0.52600 0.05800 Wat10 0.41600 -0.19780 0.69850 0.29700 0.04400 Wat11 0.51400 -0.26800 0.30600 0.15700 0.06900 Wat12 0.49220 -0.30300 0.41200 0.21000 0.07100 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 0.02920 0.02410 0.02870 0.00010 0.01690 0.01010 Na 0.02920 0.02410 0.02870 0.00010 0.01690 0.01010 Mg 0.01020 0.01950 0.01640 0.00000 0.00910 0.00000 Mo1 0.00993 0.00816 0.00875 0.00080 0.00695 0.00072 Mo2 0.00734 0.00876 0.00776 0.00000 0.00498 0.00000 Mo3 0.00946 0.01899 0.00823 0.00000 0.00560 0.00000 As 0.00817 0.00905 0.00843 0.00000 0.00564 0.00000 Fe1 0.01247 0.00966 0.01233 -0.00046 0.00876 0.00073 Fe2 0.01080 0.01450 0.01260 0.00000 0.00840 0.00000 O1 0.00880 0.01130 0.00760 0.00000 0.00470 0.00000 O2 0.01040 0.01450 0.01040 0.00000 0.00720 0.00000 O3 0.01650 0.01410 0.01840 -0.00210 0.01260 -0.00400 O4 0.01110 0.01630 0.01210 0.00070 0.00780 0.00040 O5 0.02210 0.01300 0.01810 -0.00070 0.01580 -0.00170 O6 0.01180 0.01590 0.01660 0.00010 0.00870 0.00050 O7 0.02230 0.01410 0.01360 0.00600 0.01000 -0.00240 O8 0.00900 0.03060 0.01410 0.00000 0.00790 0.00000 O9 0.02220 0.02410 0.01460 -0.00240 0.00860 0.00270 O10 0.01140 0.02370 0.01490 0.00000 0.00770 0.00000 O11 0.02620 0.01910 0.01960 0.00200 0.01720 0.00520 O12 0.00820 0.05800 0.01160 0.00000 0.00460 0.00000 Wat1 0.03830 0.06700 0.04590 -0.02040 0.02910 0.00240 Wat2 0.02150 0.05500 0.02750 0.00000 0.01080 0.00000 Wat3 0.05400 0.03640 0.04900 0.00000 0.04320 0.00000 Wat4 0.03300 0.06000 0.02700 0.00010 0.02120 0.00840 Wat5 0.06700 0.05900 0.05600 -0.01500 0.03700 0.00200 Wat6 0.04400 0.03400 0.04000 0.00040 0.03000 -0.00230 Wat7 0.05400 0.03000 0.04700 0.00700 0.04300 0.00100 Wat8 0.05500 0.05500 0.05400 0.00800 0.02200 -0.00300 Wat9 0.05300 0.05400 0.05800 0.00200 0.03400 0.00300 Wat10 0.04500 0.05100 0.03100 -0.01300 0.02300 -0.00600