data_global _chemical_name_mineral 'Ferricopiapite' loop_ _publ_author_name 'Majzlan J' 'Kiefer B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1227 _journal_page_last 1237 _publ_section_title ; An X-ray and neutron-diffraction study of synthetic ferricopiapite, Fe14/3(SO4)6(OD,OH)2(D2O,H2O)20, and ab-initio calculations on the structure of magnesiocopiapite MgFe4(SO4)6(OH)2(H2O)20 ; _database_code_amcsd 0006121 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe4.633 S6 O46 D42' _cell_length_a 7.3926 _cell_length_b 18.3806 _cell_length_c 7.3361 _cell_angle_alpha 93.933 _cell_angle_beta 102.212 _cell_angle_gamma 98.900 _cell_volume 957.232 _exptl_crystal_density_diffrn 2.206 _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 FeA 0.00000 0.00000 0.00000 0.63300 0.01500 Fe1 0.78710 0.31540 0.55070 1.00000 0.01400 Fe2 0.59500 0.66950 0.80520 1.00000 0.01500 S1 0.82910 0.73510 0.21890 1.00000 0.03000 S2 0.81970 0.41890 0.22320 1.00000 0.01800 S3 0.64050 0.19480 0.19880 1.00000 0.03100 O1 0.73600 0.66980 0.08100 1.00000 0.02900 O2 0.69100 0.76710 0.30500 1.00000 0.00700 O3 0.04700 0.29390 0.62500 1.00000 0.04300 O4 0.05600 0.20620 0.85200 1.00000 0.01600 O5 0.62800 0.39210 0.11000 1.00000 0.00800 O6 0.84600 0.49230 0.33500 1.00000 0.02700 O7 0.88000 0.36140 0.33600 1.00000 0.00800 O8 0.93600 0.42150 0.08400 1.00000 0.02500 O9 0.56000 0.11560 0.17400 1.00000 0.01400 O10 0.51000 0.76020 0.86600 1.00000 0.00400 O11 0.78800 0.21300 0.09300 1.00000 0.02400 O12 0.72600 0.21900 0.40000 1.00000 0.03100 O-h13 0.45900 0.66230 0.53900 1.00000 0.01400 Ow14 0.69500 0.27250 0.75700 1.00000 0.03700 Ow15 0.85900 0.41130 0.72600 1.00000 0.01200 Ow16 0.23200 0.94780 0.08500 1.00000 0.13400 Ow17 0.69200 0.57230 0.76000 1.00000 0.02000 Ow18 0.05000 0.98390 0.73500 1.00000 0.15400 Ow19 0.83000 0.72980 0.74200 1.00000 0.03300 Ow20 0.17800 0.09170 0.04900 1.00000 0.10600 Ow21 0.77000 0.91000 0.44600 1.00000 0.07600 Ow22 0.53400 0.55970 0.28600 1.00000 0.02400 Ow23 0.64300 0.07400 0.56500 1.00000 0.11000 D1 0.49500 0.62630 0.45800 1.00000 0.00100 D2 0.74600 0.25370 0.87300 1.00000 0.01500 D3 0.55700 0.26120 0.74300 1.00000 0.00900 D4 0.90000 0.41470 0.86400 1.00000 0.06100 D5 0.95300 0.44700 0.68300 1.00000 0.01800 D6 0.29300 0.93570 0.21600 1.00000 0.12400 D7 0.30200 0.94420 -0.01800 1.00000 0.15900 D8 0.82800 0.57100 0.80900 1.00000 0.01200 D9 0.62200 0.52180 0.75000 1.00000 0.01700 D10 0.11300 0.02520 0.68100 1.00000 0.22500 D11 -0.07400 0.95760 0.64600 1.00000 0.09900 D12 0.83800 0.72000 0.61100 1.00000 0.05400 D13 0.95200 0.74920 0.81700 1.00000 0.03500 D14 0.31400 0.09830 0.10700 1.00000 0.16400 D15 0.15200 0.13660 -0.01100 1.00000 0.08300 D16 0.67500 0.93830 0.40100 1.00000 0.10900 D17 0.75000 0.86090 0.37700 1.00000 0.06400 D18 0.65900 0.54530 0.30900 1.00000 0.08700 D19 0.50600 0.58280 0.16800 1.00000 0.03600 D20 0.50600 0.07270 0.54200 1.00000 0.20400 D21 0.71400 0.12280 0.55100 1.00000 0.14500