data_global _chemical_name_mineral 'Betpakdalite-CaCa' loop_ _publ_author_name 'Schmetzer K' 'Nuber B' 'Tremmel G' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1984 _journal_year 1984 _journal_page_first 393 _journal_page_last 403 _publ_section_title ; Betpakdalite from Tsumeb, Namibia: mineralogy, crystal chemistry and structure ; _database_code_amcsd 0014792 _chemical_compound_source 'Tsumeb, Namibia' _chemical_formula_sum 'K.602 O53.074 Ca2 Mo8 As2 Fe3 H32.148' _cell_length_a 19.44 _cell_length_b 11.096 _cell_length_c 15.25 _cell_angle_alpha 90 _cell_angle_beta 131.28 _cell_angle_gamma 90 _cell_volume 2472.057 _exptl_crystal_density_diffrn 2.781 _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 KWl 0.47270 -0.15130 0.07150 0.08600 0.04960 WatWl 0.47270 -0.15130 0.07150 0.57400 0.04960 KW2 0.62460 0.00000 0.16370 0.08600 0.02630 WatW2 0.62460 0.00000 0.16370 0.57400 0.02630 Wat3 -0.21820 0.00000 0.21480 1.00000 0.08590 WatW4 0.12790 -0.04400 0.34360 0.41900 0.03770 CaW5 -0.11020 0.00000 0.45840 1.00000 0.10970 WatW6 -0.29610 -0.03830 0.40530 0.41900 0.05510 WatW7 -0.23730 -0.20290 0.50210 0.41900 0.05770 WatW8 0.47680 -0.30720 0.34830 0.41900 0.03640 WatW9 0.05990 -0.23820 0.27940 0.41900 0.06550 Mol 0.21490 -0.16090 0.19410 1.00000 0.01350 Mo2 0.37130 0.00000 0.19760 1.00000 0.01340 Mo3 0.37500 0.00000 0.42350 1.00000 0.01650 As -0.13470 0.00000 0.05920 1.00000 0.01410 Fel -0.25000 -0.25000 0.00000 1.00000 0.01770 Fe2 0.00000 0.00000 0.00000 1.00000 0.02090 K 0.50000 0.00000 0.00000 0.08600 0.06200 Wat 0.50000 0.00000 0.00000 0.57400 0.06200 Wat 0.15580 -0.16950 0.49280 0.41900 0.04200 O1 0.21050 0.00000 0.08910 1.00000 0.01710 O2 0.23810 0.00000 0.28340 1.00000 0.01810 O3 0.34200 -0.12480 0.10360 1.00000 0.02070 O4 0.34930 -0.11190 0.28620 1.00000 0.01410 O5 0.21680 -0.25290 0.10100 1.00000 0.01950 O6 0.09390 -0.12910 0.10050 1.00000 0.01970 O7 0.15070 -0.12430 -0.10680 1.00000 0.02270 O8 0.02580 0.00000 -0.11020 1.00000 0.02380 O9 0.36950 -0.12200 0.48640 1.00000 0.02930 O10 0.48860 0.00000 0.29370 1.00000 0.02360 O11 0.23530 -0.25890 0.29390 1.00000 0.02630 O12 0.50000 0.00000 0.50000 1.00000 0.03130