data_global _chemical_name_mineral 'Metavoltine' loop_ _publ_author_name 'Giacovazzo C' 'Scordari F' 'Todisco A' 'Menchetti S' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 23 _journal_year 1976 _journal_page_first 155 _journal_page_last 166 _publ_section_title ; Crystal structure model for metavoltine from Sierra Gorda ; _database_code_amcsd 0015661 _chemical_compound_source 'Sierra Gorda, Chile' _chemical_formula_sum 'K2 Na6 Fe6.6 Cu.3 Zn.1 S12 O68 H36' _cell_length_a 9.575 _cell_length_b 9.575 _cell_length_c 18.17 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1442.657 _exptl_crystal_density_diffrn 2.439 _symmetry_space_group_name_H-M 'P 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,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 K1 0.66667 0.33333 0.27500 1.00000 0.05193 K2 0.00000 0.00000 0.81900 1.00000 -0.00127 Na1 0.00000 0.00000 0.02900 1.00000 0.01267 Na2 0.66667 0.33333 0.05800 1.00000 0.00329 Na3 0.16000 0.23000 0.51000 1.00000 0.04053 Na4 0.33333 0.66667 0.54400 1.00000 0.10639 Fe2+3 0.33333 0.66667 0.03200 0.60000 0.00127 Cu3 0.33333 0.66667 0.03200 0.30000 0.00127 Zn3 0.33333 0.66667 0.03200 0.10000 0.00127 Fe3+1 0.16500 0.21200 0.26600 1.00000 0.00633 Fe3+2 0.48800 0.10200 0.80200 1.00000 0.01646 S1 0.32000 0.08400 0.15400 1.00000 0.00633 S2 0.31200 0.06900 0.38000 1.00000 0.00887 S3 0.33000 0.26200 0.69500 1.00000 0.01520 S4 0.37300 0.27900 0.92800 1.00000 -0.00127 O1 0.00000 0.00000 0.24200 1.00000 0.10005 O2 0.05000 0.31000 0.21300 1.00000 -0.03420 O3 0.07800 0.24700 0.36200 1.00000 -0.02406 Wat4 0.33900 0.44700 0.26600 1.00000 0.02026 O5 0.26000 0.19000 0.17600 1.00000 0.01646 O6 0.32400 0.19300 0.33200 1.00000 -0.00887 O7 0.20100 0.22600 0.93700 1.00000 -0.03926 O8 0.24900 0.00200 0.08000 1.00000 0.03420 O9 0.49500 0.17200 0.15000 1.00000 0.01267 O10 0.31000 0.11000 0.46100 1.00000 0.02913 O11 0.45000 0.04500 0.36400 1.00000 0.00507 O12 0.45000 0.32000 0.99900 1.00000 -0.01013 Wat13 0.16200 0.48300 0.97000 1.00000 0.00633 Wat14 0.35200 0.50800 0.10000 1.00000 0.03420 O15 0.17000 0.24000 0.69200 1.00000 0.05573 O16 0.33400 0.13400 0.74200 1.00000 0.00887 O17 0.38500 0.14200 0.89000 1.00000 0.04179 O18 0.38300 0.25400 0.62000 1.00000 0.05446 O19 0.43500 0.41000 0.87600 1.00000 0.04686 O20 0.43600 0.41300 0.73000 1.00000 0.01773 Wat21 0.56000 0.69000 0.80000 1.00000 -0.00253 O22 0.66667 0.33333 0.80500 1.00000 0.00253 Wat23 0.32300 0.47000 0.59100 1.00000 ? Wat24 0.09700 0.41400 0.46000 1.00000 0.09879