data_global _chemical_name_mineral 'Betpakdalite-CaCa' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 37 _journal_year 1999 _journal_page_first 61 _journal_page_last 66 _publ_section_title ; The crystal structure of betpakdalite, and a new chemical formula: {Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4 ; _database_code_amcsd 0005591 _chemical_formula_sum 'Mo8 As2 Fe3 Mg Ca2 O60 H47' _cell_length_a 19.531 _cell_length_b 11.061 _cell_length_c 15.257 _cell_angle_alpha 90 _cell_angle_beta 131.57 _cell_angle_gamma 90 _cell_volume 2465.893 _exptl_crystal_density_diffrn 2.959 _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 Mo1 0.21480 -0.16070 0.19391 1.00000 0.00810 Mo2 0.37106 0.00000 0.19692 1.00000 0.00790 Mo3 0.37566 0.00000 0.42461 1.00000 0.01200 As -0.13451 0.00000 0.05884 1.00000 0.00830 Fe1 0.75000 0.75000 0.00000 1.00000 0.01110 Fe2 0.00000 0.00000 0.00000 1.00000 0.01190 Mg 0.50000 0.00000 0.00000 1.00000 0.02240 Ca 0.15590 -0.17680 0.48800 0.50000 0.03300 O1 0.21260 0.00000 0.09260 1.00000 0.00940 O2 0.23750 0.00000 0.28520 1.00000 0.01150 O3 0.34230 -0.12490 0.10220 1.00000 0.01530 O4 0.35050 -0.11370 0.28690 1.00000 0.01350 O5 0.21840 -0.25460 0.10120 1.00000 0.01530 O6 0.09470 -0.12790 0.10070 1.00000 0.01540 O7 0.15130 -0.12430 -0.10560 1.00000 0.01730 O8 0.02850 0.00000 -0.10660 1.00000 0.01710 O9 0.37080 -0.12290 0.48890 1.00000 0.02330 O10 0.48730 0.00000 0.29260 0.50000 0.01760 O-H10 0.48730 0.00000 0.29260 0.50000 0.01760 O11 0.23460 -0.26080 0.29400 1.00000 0.01970 O12 0.50000 0.01400 0.50000 0.50000 0.01880 Wat1 0.46570 -0.13470 0.05860 1.00000 0.04830 Wat2 0.62940 0.00000 0.16500 1.00000 0.03970 Wat3 -0.20770 0.00000 0.22160 1.00000 0.04050 Wat4 0.12770 -0.05040 0.33900 0.50000 0.03680 Wat5 -0.10560 -0.03000 0.46440 0.50000 0.06980 Wat6 -0.29510 -0.04190 0.40390 0.50000 0.03190 Wat7 -0.23350 -0.20010 0.50280 0.50000 0.03850 Wat8 0.47980 -0.30680 0.35440 1.00000 0.12140 Wat9 0.05690 -0.23070 0.25970 0.50000 0.05370 Wat10 0.41700 -0.20000 0.70200 0.25000 0.04940 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 Mo1 0.00990 0.00750 0.00860 0.00080 0.00690 0.00070 Mo2 76.00000 0.00820 0.00810 0.00000 0.00530 0.00000 Mo3 0.00960 0.01780 0.00830 0.00000 0.00580 0.00000 As 0.00830 0.00850 0.00840 0.00000 0.00570 0.00000 Fe1 0.01270 0.00940 0.01270 -0.00040 0.00900 0.00090 Fe2 0.01090 0.01420 0.01300 0.00000 0.00910 0.00000 Mg 0.01720 0.02700 0.02440 0.00000 0.01430 0.00000 Ca 0.03360 0.02610 0.03020 -0.00050 0.01720 0.01150 O1 0.01020 0.00880 0.00760 0.00000 0.00510 0.00000 O2 0.01110 0.01310 0.01160 0.00000 0.00810 0.00000 O3 0.01620 0.01330 0.01880 -0.00160 0.01250 -0.00350 O4 0.01330 0.01620 0.01320 0.00050 0.00980 0.00010 O5 0.02110 0.01310 0.01960 -0.00150 0.01680 -0.00220 O6 0.01400 0.01580 0.01670 0.00070 0.01030 0.00070 O7 0.02230 0.01420 0.01090 0.00610 0.00920 -0.00190 O8 0.00770 0.03350 0.01100 0.00000 0.00660 0.00000 O9 0.02330 0.02520 0.01550 -0.00260 0.01040 0.00230 O10 0.01240 0.02490 0.01340 0.00000 0.00760 0.00000 O-H10 0.01240 0.02490 0.01340 0.00000 0.00760 0.00000 O11 0.02550 0.01920 0.01700 0.00290 0.01510 0.00500 O12 0.00800 0.03140 0.01510 0.00000 0.00690 0.00000 Wat1 0.03700 0.06410 0.04620 -0.01990 0.02860 0.00020 Wat2 0.02300 0.05280 0.03350 0.00000 0.01460 0.00000 Wat3 0.05350 0.04000 0.04590 0.00000 0.04050 0.00000 Wat4 0.03180 0.06020 0.02400 0.00590 0.02080 0.01250 Wat5 0.07160 0.06760 0.05770 -0.01450 0.03760 0.00540 Wat6 0.03700 0.02790 0.03860 0.00320 0.02840 -0.00070 Wat7 0.06560 0.02510 0.04750 0.00840 0.04710 0.00100 Wat8 0.07380 0.06580 0.10780 0.01630 0.01100 -0.02240 Wat9 0.04460 0.04290 0.05580 -0.00130 0.02580 0.00110