data_global _chemical_name_mineral 'Maya Blue' loop_ _publ_author_name 'Giustetto R' 'Levy D' 'Chiari G' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 629 _journal_page_last 640 _publ_section_title ; Crystal structure refinement of Maya Blue pigment prepared with deuterated indigo, using neutron powder diffraction ; _database_code_amcsd 0007167 _chemical_compound_source 'starting palygorskite from Chapas, Mexico' _chemical_formula_sum '(Mg1.12 Al.82 Fe.06) Si4 O14.65 D5.02 C.8 N.1 H1.1' _cell_length_a 12.636 _cell_length_b 17.868 _cell_length_c 5.223 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1179.249 _exptl_crystal_density_diffrn 2.375 _symmetry_space_group_name_H-M 'P b m n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' 'x,-y,z' '-x,y,-z' '1/2-x,1/2+y,z' '1/2+x,1/2-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 Mg2 0.00000 0.08820 0.50000 0.56000 0.53000 Al2 0.00000 0.08820 0.50000 0.41000 0.53000 Fe2 0.00000 0.08820 0.50000 0.03000 0.53000 Mg3 0.00000 0.17600 0.00000 0.56000 0.53000 Al3 0.00000 0.17600 0.00000 0.41000 0.53000 Fe3 0.00000 0.17600 0.00000 0.03000 0.53000 Si1 0.23200 0.08870 0.80300 1.00000 0.01900 Si2 0.20410 0.16880 0.32400 1.00000 0.01900 O1 0.10500 0.10090 0.75900 1.00000 0.02900 O2 0.07700 0.18220 0.36100 1.00000 0.02900 O-H 0.04000 0.00000 0.26900 1.00000 0.02900 Ow1 0.09300 0.25600 0.80000 1.00000 0.02900 DWH1 0.17600 0.23300 0.77100 0.34000 0.02900 DWH1* 0.10700 0.29900 0.85100 0.20000 0.02900 DWH1** 0.05700 0.26000 0.62000 0.22000 0.02900 O3 0.26200 0.00000 0.80500 1.00000 0.02900 O4 0.25000 0.25000 0.23900 1.00000 0.02900 O5 0.27500 0.13550 0.55600 1.00000 0.02900 O6 0.20300 0.10710 0.09800 1.00000 0.02900 OZW2 0.04500 0.36800 0.22600 0.24000 0.01800 DZW2* 0.07200 0.41600 0.26000 0.07000 0.01800 DZW2** -0.06100 0.38200 0.95000 0.07000 0.01800 DZW2^ 0.10900 0.37800 0.33000 0.03000 0.01800 DZW2^^ -0.01400 0.32300 0.75000 0.03000 0.01800 DZW2* 0.03000 0.41000 0.29000 0.14000 0.01800 DZW2** 0.01400 0.33500 0.77000 0.14000 0.01800 OZW3a 0.16400 0.50000 0.26000 0.36000 0.01800 OZW3b 0.15500 0.50000 0.36000 0.33000 0.01800 DZW3* 0.21200 0.45600 0.23000 0.34000 0.01800 DZW3^ 0.21000 0.50000 0.44000 0.02000 0.01800 DZW3^^ 0.19000 0.50000 0.15000 0.02000 0.01800 DZW3* 0.18100 0.45300 0.44000 0.33000 0.01800 OZW4a 0.00000 0.49400 0.00000 0.19000 0.01800 OZW4b -0.01000 0.50000 0.07000 0.19000 0.01800 DZW4* 0.06000 0.49900 0.10200 0.19000 0.01800 DZW4** 0.00900 0.44800 0.06000 0.19000 0.01800 C1 0.00400 0.50000 0.36110 0.10000 0.04800 C2 0.00900 0.42400 0.19700 0.05000 0.04800 C3 0.01700 0.45600 -0.07200 0.10000 0.04800 C4 0.03000 0.41800 -0.31500 0.10000 0.04800 C5 0.03000 0.46200 -0.54100 0.10000 0.04800 N1 0.00900 0.56400 0.19700 0.05000 0.04800 Oin 0.00700 0.35700 0.25900 0.05000 0.04800 H1 0.00800 0.61800 0.24700 0.05000 0.04800 D4 0.03000 0.36200 -0.31600 0.10000 0.04800 D5 0.04000 0.43300 -0.70900 0.10000 0.04800