data_global _chemical_name_mineral 'Obradovicite-NaNa' loop_ _publ_author_name 'Kampf A R' 'Mills S J' 'Rumsey M S' 'Dini M' 'Birch W D' 'Spratt J' 'Pluth J J' 'Steele I M' 'Jenkins R A' 'Pinch W W' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 1175 _journal_page_last 1207 _publ_section_title ; The heteropolymolybdate family: structural relations, nomenclature scheme and new species ; _database_code_amcsd 0019592 _chemical_compound_source 'Chuquicamata mine, Antofagasta, Chile' _chemical_formula_sum 'Na3.52 Mo8 Fe3 As2 O50.56 H27.12' _cell_length_a 14.8866 _cell_length_b 11.0880 _cell_length_c 15.0560 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2485.183 _exptl_crystal_density_diffrn 2.675 _symmetry_space_group_name_H-M 'P n m b' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2+z' 'x,1/2-y,1/2-z' 'x,-y,z' '-x,y,-z' 'x,1/2+y,1/2-z' '-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_occupancy _atom_site_U_iso_or_equiv Na1 0.00000 0.00000 0.50000 0.76000 0.08900 Mo1 0.20915 0.65997 0.47922 1.00000 0.01298 Mo2 0.33768 0.50000 0.32183 1.00000 0.01254 Mo3 0.38399 0.50000 0.54912 1.00000 0.01694 Fe1 0.20109 0.75000 0.25000 1.00000 0.01480 Fe2 0.00000 0.50000 0.50000 1.00000 0.01550 As 0.09972 0.50000 0.30715 1.00000 0.01216 O1 0.19070 0.50000 0.37840 1.00000 0.01230 O2 0.24510 0.50000 0.54500 1.00000 0.01650 O3 0.29780 0.62470 0.25710 1.00000 0.01790 O4 0.33860 0.38670 0.43390 1.00000 0.01760 O5 0.19840 0.75380 0.38290 1.00000 0.01820 O6 0.09410 0.62840 0.50720 1.00000 0.01880 O7 0.10490 0.87630 0.25600 1.00000 0.02170 O8 0.00560 0.50000 0.36700 1.00000 0.02130 O9 0.38950 0.37820 0.61780 1.00000 0.03360 O10 0.44940 0.50000 0.30020 1.00000 0.02530 O11 0.23990 0.76070 0.55920 1.00000 0.02390 O12 0.50000 0.50000 0.50000 1.00000 0.02720 Wat1 0.16160 0.00000 0.44230 0.97000 0.10700 Wat2 -0.03150 0.16350 0.38620 1.00000 0.09700 Na2A 0.27200 0.75000 0.75000 0.42000 0.15800 Na2B 0.17800 0.75000 0.75000 0.32000 0.18000 Na3A 0.18060 0.00000 0.62000 0.52000 0.05600 Na3B 0.21600 0.00000 0.62140 0.12000 0.01700 Wat3 0.42970 0.18560 0.38690 0.93000 0.12100 Wat4A 0.16340 0.00000 0.79250 0.46000 0.05400 Wat4B 0.15820 0.93800 0.78890 0.28000 0.04400 Wat5 0.36000 0.00000 0.47900 0.60000 0.19000 Wat6 0.52800 0.25000 0.25000 0.33000 0.13000 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 Na1 0.12300 0.04200 0.10300 0.00000 0.06900 0.00000 Mo1 0.01290 0.01290 0.01310 -0.00106 -0.00069 -0.00013 Mo2 0.01020 0.01310 0.01420 0.00000 -0.00020 0.00000 Mo3 0.01220 0.02260 0.01600 0.00000 -0.00350 0.00000 Fe1 0.01620 0.01230 0.01600 0.00000 0.00000 0.00180 Fe2 0.01360 0.01700 0.01590 0.00000 0.00270 0.00000 As 0.01140 0.01200 0.01300 0.00000 -0.00050 0.00000 O1 0.01000 0.01400 0.01300 0.00000 -0.00330 0.00000 O2 0.01200 0.02400 0.01400 0.00000 -0.00100 0.00000 O3 0.01890 0.01520 0.01950 0.00230 0.00030 0.00310 O4 0.01480 0.02200 0.01600 0.00010 -0.00040 0.00170 O5 0.02070 0.01630 0.01760 0.00250 0.00320 0.00100 O6 0.01580 0.01930 0.02140 -0.00110 0.00250 0.00080 O7 0.02030 0.01940 0.02500 0.00520 0.00630 0.00780 O8 0.01400 0.03300 0.01700 0.00000 0.00000 0.00000 O9 0.02800 0.04100 0.03200 -0.00650 -0.01310 0.01400 O10 0.01300 0.04000 0.02400 0.00000 0.00200 0.00000 O11 0.02600 0.02500 0.02140 -0.00250 -0.00260 -0.00600 O12 0.00900 0.04500 0.02700 0.00000 -0.00100 0.00000 Wat1 0.21100 0.03200 0.07700 0.00000 -0.04200 0.00000 Wat2 0.07700 0.10300 0.11200 -0.01800 0.04700 -0.05400