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-2M polytype ; _database_code_amcsd 0004224 _chemical_formula_sum 'Ca2 Cu9 As4 O38.42 H34.84' _cell_length_a 54.520 _cell_length_b 5.5638 _cell_length_c 10.4647 _cell_angle_alpha 90 _cell_angle_beta 96.432 _cell_angle_gamma 90 _cell_volume 3154.364 _exptl_crystal_density_diffrn 3.372 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 0.17535 0.74870 0.17610 1.00000 0.02300 Cu1 0.11904 0.16770 0.49550 1.00000 0.01580 Cu2 0.07184 0.81690 0.11870 1.00000 0.01500 Cu3 0.02610 0.53630 0.45250 1.00000 0.01410 Cu4 0.11848 0.52790 0.25340 1.00000 0.01930 Cu5 0.00000 0.00000 0.00000 1.00000 0.02060 As1 0.06791 0.28120 0.30600 1.00000 0.01230 As2 0.15438 0.30270 0.00290 1.00000 0.01810 O1 0.08300 0.29400 0.45500 1.00000 0.01200 O2 0.08410 0.43100 0.20100 1.00000 0.01700 O3 0.04050 0.41800 0.30000 1.00000 0.00900 Wat4 0.20550 0.58100 0.33800 1.00000 0.04300 Wat5 0.18290 0.10800 0.28600 1.00000 0.04300 O6 0.06240 0.00300 0.27000 1.00000 0.01800 O7 0.20870 0.89400 0.05300 0.50000 0.06100 Wat7 0.20870 0.89400 0.05300 0.50000 0.06100 O8 0.14960 0.32000 0.83800 1.00000 0.01400 O9 0.18360 0.37800 0.06200 1.00000 0.02800 O-H10 0.00920 0.30100 0.07400 1.00000 0.02800 O-H11 0.03780 0.27400 0.57700 1.00000 0.02200 O12 0.13720 0.50000 0.07400 1.00000 0.02400 O13 0.15000 0.01100 0.04900 1.00000 0.02000 O-H14 0.12640 0.21200 0.32300 1.00000 0.01200 Wat15 0.01480 0.14600 0.84800 1.00000 0.01900 O-H16 0.10780 0.84400 0.16700 1.00000 0.01600 Wat17 0.06520 0.20200 0.00100 1.00000 0.10000 Wat18 0.09780 0.79700 0.45400 1.00000 0.07600 Wat19 0.24800 0.56000 0.10000 0.50000 0.15000 Wat20 0.24800 0.17000 0.15000 0.50000 0.08000 Wat21 0.25600 0.79000 0.06000 0.21000 0.08000 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 0.03500 0.01500 0.01900 0.00200 0.00400 0.00500 Cu1 0.01700 0.01600 0.01600 0.00160 0.00600 0.00280 Cu2 0.01900 0.01800 0.00900 -0.00160 0.00440 -0.00420 Cu3 0.02400 0.00400 0.01400 0.00460 0.00100 -0.00050 Cu4 0.01700 0.01300 0.02700 0.00050 0.00000 0.00200 Cu5 0.03200 0.01100 0.01900 -0.01000 0.00500 -0.00300 As1 0.01570 0.00670 0.01400 -0.00060 0.00080 -0.00030 As2 0.01940 0.00920 0.02600 0.00140 0.00640 -0.00060