data_global _chemical_name_mineral 'Tyrolite' loop_ _publ_author_name 'Krivovichev S V' 'Chernyshov D Y' 'Dobelin N' 'Armbruster T' 'Kahlenberg V' 'Kaindl R' 'Tessadri R' 'Kaltenhauser G' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1378 _journal_page_last 1384 _publ_section_title ; Crystal chemistry and polytypism of tyrolite Sample: Brixlegg, Schwaz, Tyrol, Austria Note: Tyrolite-1M polytype ; _database_code_amcsd 0004223 _chemical_formula_sum 'Ca2 Cu9 As4 O38 C.76 H30' _cell_length_a 27.562 _cell_length_b 5.5682 _cell_length_c 10.4662 _cell_angle_alpha 90 _cell_angle_beta 98.074 _cell_angle_gamma 90 _cell_volume 1590.333 _exptl_crystal_density_diffrn 3.339 _symmetry_space_group_name_H-M 'P 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-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 Ca 0.65147 -0.25050 0.94560 1.00000 0.01530 Cu1 0.76399 -0.16500 0.84020 1.00000 0.01210 Cu2 0.85745 -0.18240 0.02406 1.00000 0.01350 Cu3 0.94819 -0.53590 0.91870 1.00000 0.01320 Cu4 0.76470 -0.46920 0.09840 1.00000 0.01230 Cu5 0.00000 0.00000 0.00000 1.00000 0.01830 As1 0.86524 -0.28180 0.71749 1.00000 0.00980 As2 0.69328 -0.69640 0.79980 1.00000 0.01190 O1 0.83390 -0.29400 0.84770 1.00000 0.01200 O2 0.83290 -0.57300 0.09380 1.00000 0.01600 O3 0.91970 -0.58500 0.25440 1.00000 0.01500 Wat4 0.59280 -0.42300 0.06230 1.00000 0.02900 Wat5 0.63630 0.10400 0.06790 1.00000 0.03400 O6 0.87640 -0.01100 0.18800 1.00000 0.01400 O7 0.58760 -0.09500 0.78930 0.50000 0.05000 Wat7 0.58760 -0.09500 0.78930 0.50000 0.05000 O8 0.70320 -0.32600 0.14430 1.00000 0.01400 O9 0.63520 -0.61700 0.81160 1.00000 0.01900 O-H10 0.98070 -0.69700 0.07000 1.00000 0.01500 O-H11 0.92510 -0.27000 0.02190 1.00000 0.01600 O12 0.72700 -0.49800 0.89550 1.00000 0.02000 O13 0.70230 0.01600 0.85050 1.00000 0.01700 O-H14 0.74960 -0.21000 0.65590 1.00000 0.01000 Wat15 0.97040 -0.84400 0.83220 1.00000 0.01800 O-H16 0.78630 -0.15500 0.02590 1.00000 0.01200 Wat17 0.87150 0.20700 0.91500 1.00000 0.03700 Wat18 0.80600 0.21500 0.82000 0.50000 0.01400 O19 0.50570 -0.07500 0.70200 0.50000 0.06200 Wat20 0.49450 -0.33300 0.01800 0.50000 0.05600 O21 0.53030 0.06800 0.88500 0.50000 0.07000 C1 0.54170 -0.05000 0.79100 0.38000 0.02200 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 0.02480 0.00900 0.01290 -0.00260 0.00520 -0.00030 Cu1 0.02220 0.00960 0.00510 0.00150 0.00410 -0.00070 Cu2 0.02160 0.01240 0.00740 0.00140 0.00490 -0.00390 Cu3 0.02580 0.00690 0.00730 0.00350 0.00410 0.00020 Cu4 0.02310 0.00490 0.01020 0.00130 0.00650 0.00250 Cu5 0.03870 0.00880 0.00810 0.00700 0.00550 0.00020 As1 0.02050 0.00370 0.00620 0.00000 0.00520 -0.00030 As2 0.02380 0.00420 0.00850 -0.00070 0.00530 0.00000 O1 0.01900 0.00700 0.01200 0.00000 0.00600 -0.00700 O2 0.01600 0.01200 0.02100 0.00200 0.00600 0.00200 O3 0.03000 0.01200 0.00400 -0.00700 0.00700 0.00000 Wat4 0.03700 0.03200 0.02100 -0.01000 0.01400 -0.00300 Wat5 0.04500 0.01600 0.04300 0.00200 0.01200 0.00700 O6 0.02400 0.00300 0.01500 0.00400 0.00300 -0.00300 O7 0.04700 0.07800 0.02600 0.02600 0.00300 0.01400 Wat7 0.04700 0.07800 0.02600 0.02600 0.00300 0.01400 O8 0.01900 0.01400 0.01100 -0.00100 0.01300 -0.00600 O9 0.03000 0.01900 0.01100 -0.00200 0.01300 0.00000 O-H10 0.02800 0.01200 0.00600 0.00000 0.00700 0.00400 O-H11 0.01700 0.01500 0.01700 0.00200 0.00400 -0.00600 O12 0.04000 0.00900 0.00900 -0.01000 0.00200 -0.00200 O13 0.02500 0.00700 0.02200 0.00000 0.01500 0.00200 O-H14 0.02400 0.00500 0.00200 -0.00200 0.00600 0.00100 Wat15 0.03300 0.00900 0.01400 -0.00100 0.00700 0.00700 O-H16 0.01700 0.00300 0.01800 -0.00200 0.00400 0.00200 Wat17 0.04000 0.03700 0.03600 0.00000 0.01000 0.01200