data_global _chemical_name_mineral 'Aerinite' loop_ _publ_author_name 'Rius J' 'Elkaim E' 'Torrelles X' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 127 _journal_page_last 134 _publ_section_title ; Structure determination of the blue mineral pigment aerinite from synchrotron powder diffraction data: The solution of an old riddle ; _database_code_amcsd 0007027 _chemical_compound_source 'Camporrells-Estopanya area, Huesca, Spain' _chemical_formula_sum 'Ca2.52 Na.24 Fe1.36 Al3.05 Mg.5 Si6 O31.77 C.59 H18' _cell_length_a 16.8820 _cell_length_b 16.8820 _cell_length_c 5.2251 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1289.653 _exptl_crystal_density_diffrn 2.521 _symmetry_space_group_name_H-M 'P 3 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' '-y,x-y,z' 'x,x-y,1/2+z' '-x+y,-x,z' '-x+y,y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca 0.33810 0.34100 0.49370 0.84000 Na 0.33810 0.34100 0.49370 0.08000 Fe2+A 0.00000 0.00000 0.04840 0.43000 Fe3+A 0.00000 0.00000 0.04840 0.25000 AlA 0.00000 0.00000 0.04840 0.25000 MgA 0.00000 0.00000 0.04840 0.07000 Fe2+B 0.33333 0.66667 0.86970 0.43000 Fe3+B 0.33333 0.66667 0.86970 0.25000 AlB 0.33333 0.66667 0.86970 0.25000 MgB 0.33333 0.66667 0.86970 0.07000 Al 0.21140 0.33320 0.97850 0.85000 Mg 0.21140 0.33320 0.97850 0.12000 SiA 0.20300 0.14790 0.80530 1.00000 SiB 0.39380 0.52070 0.13070 1.00000 O1A 0.09210 0.09560 0.80230 1.00000 O2A 0.24860 0.25410 0.85530 1.00000 O3A 0.23670 0.13240 0.52540 1.00000 O1B 0.33630 0.57440 0.11940 1.00000 O2B 0.32810 0.41080 0.12140 1.00000 O3B 0.44250 0.53490 0.40780 1.00000 O4 0.57730 0.28430 0.22400 0.59000 O-HA 0.17950 0.26950 0.31270 1.00000 O-HB 0.24060 0.39940 0.65430 1.00000 C 0.66667 0.33333 0.22400 0.59000 WatA 0.41950 0.28990 0.21730 1.25000 WatB 0.48230 0.37950 0.69180 1.25000