data_global _chemical_name_mineral 'Lavendulan' loop_ _publ_author_name 'Giester G' 'Kolitsch U' 'Leverett P' 'Turner P' 'Williams P A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 19 _journal_year 2007 _journal_page_first 75 _journal_page_last 93 _publ_section_title ; The crystal structures of lavendulan, sampleite, and a new polymorph of sampleite ; _database_code_amcsd 0007195 _chemical_compound_source 'Hilarion mine, Lavrion, Greece' _chemical_formula_sum 'Na Ca Cu5 As4 O21 Cl H10' _cell_length_a 10.011 _cell_length_b 19.478 _cell_length_c 10.056 _cell_angle_alpha 90 _cell_angle_beta 90.37 _cell_angle_gamma 90 _cell_volume 1960.821 _exptl_crystal_density_diffrn 3.597 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+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_U_iso_or_equiv Na 0.29020 0.10830 0.64750 0.03090 Ca 0.78303 0.09544 0.13674 0.02070 Cu1 0.05806 0.21004 0.13981 0.01750 Cu2 0.52395 0.21604 0.14172 0.01780 Cu3 0.29061 0.21147 0.36580 0.01720 Cu4 0.29423 0.21174 -0.08393 0.01750 Cu5 0.79415 0.09098 0.64051 0.01656 As1 -0.00500 0.15757 0.43069 0.01576 As2 0.00026 0.15848 0.84746 0.01530 As3 0.58430 0.16290 0.43480 0.01555 As4 0.58955 0.16303 0.84879 0.01553 O1 -0.07290 0.08820 0.49860 0.02160 O2 -0.04550 0.15870 0.26850 0.02070 O3 0.16050 0.15390 0.45950 0.02240 O4 -0.06630 0.23070 0.50160 0.01780 O5 -0.06220 0.08830 0.77280 0.02100 O6 0.16460 0.16010 0.81550 0.02210 O7 -0.04050 0.15700 1.00860 0.02190 O8 -0.06970 0.23120 0.78040 0.01910 O9 0.65130 0.09360 0.50500 0.02270 O10 0.42120 0.16170 0.46740 0.02340 O11 0.62390 0.16270 0.27220 0.02010 O12 0.64940 0.23610 0.50210 0.01710 O13 0.66560 0.09540 0.78400 0.02290 O14 0.42500 0.16040 0.81910 0.02010 O15 0.64820 0.23740 0.77900 0.01790 O16 0.63290 0.16800 1.01190 0.02040 Cl 0.30063 0.13529 0.13620 0.02440 Wat1 0.85250 0.00420 0.29430 0.03200 Wat2 0.23410 0.02270 0.35570 0.04600 Wat3 0.44150 0.02020 0.64200 0.03610 Wat4 0.85130 0.00690 -0.00960 0.03830 Wat5 0.58820 0.02240 0.10970 0.05400 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 Na 0.02590 0.04200 0.02480 0.00360 0.00080 -0.00160 Ca 0.01720 0.02600 0.01880 0.00120 0.00000 0.00010 Cu1 0.01670 0.02530 0.01050 -0.00320 -0.00020 -0.00010 Cu2 0.01580 0.02640 0.01130 0.00250 0.00050 0.00020 Cu3 0.01130 0.02420 0.01600 -0.00010 -0.00060 0.00270 Cu4 0.01160 0.02620 0.01470 -0.00020 0.00030 -0.00260 Cu5 0.01300 0.02420 0.01250 -0.00010 0.00020 -0.00060 As1 0.01250 0.02360 0.01120 -0.00050 0.00090 0.00020 As2 0.01180 0.02300 0.01110 -0.00030 -0.00050 -0.00070 As3 0.01230 0.02240 0.01190 0.00030 -0.00060 0.00040 As4 0.01190 0.02300 0.01170 0.00050 0.00120 -0.00040 O1 0.02100 0.02700 0.01700 -0.00400 0.00800 0.00100 O2 0.02700 0.02500 0.01000 -0.00900 0.00100 0.00100 O3 0.00800 0.03200 0.02600 -0.00100 0.00100 0.00700 O4 0.01400 0.02600 0.01400 0.00100 -0.00300 -0.00200 O5 0.01700 0.02500 0.02100 -0.00200 -0.00400 -0.00200 O6 0.00800 0.03600 0.02300 0.00200 -0.00300 -0.00900 O7 0.01800 0.03300 0.01600 -0.00600 -0.00100 -0.00100 O8 0.02000 0.02600 0.01200 -0.00100 -0.00100 0.00300 O9 0.02300 0.02700 0.01800 0.00100 -0.00800 0.00300 O10 0.01300 0.03600 0.02100 0.00200 0.00100 0.01000 O11 0.02500 0.02800 0.00800 0.00700 -0.00400 0.00100 O12 0.01500 0.02500 0.01100 -0.00300 0.00360 -0.00260 O13 0.02200 0.02900 0.01700 0.00200 0.00800 -0.00200 O14 0.00900 0.03100 0.02000 0.00200 0.00000 -0.00700 O15 0.01900 0.02200 0.01300 0.00100 0.00200 0.00440 O16 0.01800 0.03200 0.01100 0.00400 0.00100 -0.00200 Cl 0.02460 0.02760 0.02090 -0.00160 0.00040 0.00180 Wat1 0.03300 0.03800 0.02400 0.00200 -0.00500 -0.00600 Wat2 0.07000 0.02700 0.04000 -0.00200 0.01700 0.00200 Wat3 0.03200 0.04300 0.03300 -0.00800 0.00900 -0.00200 Wat4 0.04300 0.04400 0.02800 -0.00400 0.00600 -0.00500 Wat5 0.05300 0.06500 0.04200 -0.03000 -0.00600 0.01100