data_global _chemical_name_mineral 'Braithwaiteite' loop_ _publ_author_name 'Hawthorne F C' 'Cooper M A' 'Paar W H' _journal_name_full 'Journal of Coordination Chemistry' _journal_volume 61 _journal_year 2008 _journal_page_first 15 _journal_page_last 29 _publ_section_title ; The crystal structure of braithwaiteite ; _database_code_amcsd 0013021 _chemical_compound_source 'Black Vein, Laurani, Bolivia' _chemical_formula_sum 'As6 (Sb.96 Ti1.04) Cu5 Na O34 H18' _cell_length_a 7.0308 _cell_length_b 9.8823 _cell_length_c 10.6754 _cell_angle_alpha 106.973 _cell_angle_beta 104.274 _cell_angle_gamma 93.839 _cell_volume 679.756 _exptl_crystal_density_diffrn 3.711 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 As1 0.33679 0.29089 0.14914 1.00000 0.01027 As2 0.85183 0.64761 0.27315 1.00000 0.01285 As3 0.29261 0.80421 0.14848 1.00000 0.00982 SbM1 0.50000 0.00000 0.00000 0.57000 0.01032 TiM1 0.50000 0.00000 0.00000 0.43000 0.01032 SbM2 0.00000 0.00000 0.00000 0.39000 0.01008 TiM2 0.00000 0.00000 0.00000 0.61000 0.01008 Cu1 0.00000 0.50000 0.00000 1.00000 0.01260 Cu2 0.00000 0.50000 0.50000 1.00000 0.02080 Cu3 0.50000 0.50000 0.00000 1.00000 0.01340 Cu4 0.41498 0.60770 0.31466 1.00000 0.01492 Na 0.50000 0.00000 0.50000 1.00000 0.03270 O1 0.12510 0.18970 0.13870 1.00000 0.01470 O2 0.40460 0.41220 0.30700 1.00000 0.01560 O3 0.29500 0.36910 0.02700 1.00000 0.01530 O4 0.51860 0.18750 0.14320 1.00000 0.01530 O5 0.88640 0.82790 0.29750 1.00000 0.02290 O6 0.60630 0.58470 0.19520 1.00000 0.01590 O7 0.88540 0.64260 0.43220 1.00000 0.02020 O8 0.01090 0.56820 0.19360 1.00000 0.01720 O9 0.36700 0.79350 0.30670 1.00000 0.01340 O10 0.48870 0.90140 0.13430 1.00000 0.01440 O11 0.22880 0.64530 0.02630 1.00000 0.01490 O12 0.10260 0.90330 0.14080 1.00000 0.01400 O13 0.77890 0.02010 0.06680 1.00000 0.01460 OW1 -0.09080 0.35020 0.31330 1.00000 0.02480 OW2 0.34000 0.64270 0.48880 1.00000 0.02010 OW3 0.25010 0.12240 0.41470 1.00000 0.04840 OW4 0.73410 0.09030 0.40160 1.00000 0.03750 H1 0.00600 0.31000 0.26800 1.00000 0.05000 H2 -0.22100 0.29200 0.27300 1.00000 0.05000 H3 0.30800 0.73800 0.52700 1.00000 0.05000 H4 0.45000 0.63700 0.56200 1.00000 0.05000 H5 0.18300 0.19300 0.46600 1.00000 0.05000 H6 0.17800 0.09100 0.31800 1.00000 0.05000 H7 0.68300 0.03300 0.30600 1.00000 0.05000 H8 0.85100 0.05400 0.44400 1.00000 0.05000 H9 0.99000 0.85900 0.26200 1.00000 0.05000 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 As1 0.01158 0.00838 0.01128 0.00194 0.00300 0.00382 As2 0.01238 0.01489 0.01110 0.00178 0.00301 0.00417 As3 0.01070 0.00859 0.01085 0.00183 0.00261 0.00436 SbM1 0.01010 0.00920 0.01310 0.00217 0.00425 0.00460 TiM1 0.01010 0.00920 0.01310 0.00217 0.00425 0.00460 SbM2 0.00920 0.00960 0.01220 0.00181 0.00258 0.00480 TiM2 0.00920 0.00960 0.01220 0.00181 0.00258 0.00480 Cu1 0.01320 0.01270 0.01070 -0.00080 0.00320 0.00270 Cu2 0.02570 0.02330 0.01560 0.00950 0.00410 0.00960 Cu3 0.01360 0.01500 0.01080 -0.00120 0.00240 0.00450 Cu4 0.02330 0.01030 0.01410 0.00451 0.00782 0.00565 Na 0.04820 0.02070 0.02270 0.00070 0.00400 0.00340 O1 0.01330 0.01110 0.01900 -0.00070 0.00570 0.00320 O2 0.02520 0.00930 0.01040 0.00310 0.00310 0.00180 O3 0.01710 0.01700 0.01270 0.00100 0.00110 0.00860 O4 0.01390 0.01280 0.01720 0.00620 0.00210 0.00270 O5 0.03030 0.01450 0.02780 0.00310 0.01480 0.00690 O6 0.01210 0.02260 0.01160 -0.00060 0.00350 0.00410 O7 0.02820 0.02400 0.01120 0.01080 0.00520 0.00850 O8 0.01550 0.02020 0.01410 0.00340 0.00350 0.00330 O9 0.01930 0.01130 0.01080 0.00470 0.00310 0.00550 O10 0.01120 0.01720 0.01700 -0.00130 0.00230 0.01090 O11 0.01810 0.01070 0.01590 0.00010 0.00730 0.00260 O12 0.01400 0.01650 0.01590 0.00750 0.00560 0.00930 O13 0.00920 0.01750 0.01600 0.00150 0.00170 0.00510 OW1 0.02500 0.02910 0.01870 0.00400 0.00590 0.00550 OW2 0.02830 0.01910 0.01520 0.00880 0.00640 0.00750 OW3 0.07000 0.04400 0.02370 0.02800 0.00440 0.00330 OW4 0.04600 0.02270 0.04000 0.01260 0.00970 0.00350