data_global _chemical_name_mineral 'Sepiolite' loop_ _publ_author_name 'Giustetto R' 'Levy D' 'Wahyudi O' 'Ricchiardi G' 'Vitillo J G' _journal_name_full 'European Journal of Mineralogy' _journal_volume 23 _journal_year 2011 _journal_page_first 449 _journal_page_last 466 _publ_section_title ; Crystal structure refinement of a sepiolite/indigo Maya Blue pigment using molecular modelling and synchrotron diffraction Note: Sepiolite with indigo forming Maya Blue ; _database_code_amcsd 0018364 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg2 O11.376 Si3 C1.083 N.136 H5.48' _cell_length_a 13.271 _cell_length_b 27.072 _cell_length_c 5.2748 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1895.091 _exptl_crystal_density_diffrn 2.350 _symmetry_space_group_name_H-M 'P n c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' 'x,-y,1/2+z' '-x,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 Mg1 0.00000 0.03130 0.25000 1.00000 0.01670 Mg2 0.00000 0.07870 0.75000 1.00000 0.01670 Mg3 0.00000 0.14350 0.25000 1.00000 0.01670 Mg4 0.00000 0.20650 0.75000 1.00000 0.01670 O1 0.07960 0.02960 0.58300 1.00000 0.01250 O2 0.09890 0.08030 0.09500 1.00000 0.01250 O3 0.08280 0.14060 0.58100 1.00000 0.01250 Si1 0.19900 0.02990 0.58650 1.00000 0.01180 Si2 0.20370 0.14110 0.57150 1.00000 0.01180 Si3 0.22220 0.19390 0.06030 1.00000 0.01180 O4 0.10150 0.19400 0.08000 1.00000 0.01250 O5 0.23850 0.00300 0.32680 1.00000 0.01250 O6 0.24610 0.08510 0.56300 1.00000 0.01250 O7 0.25610 0.16980 0.32990 1.00000 0.01250 O8 0.26310 0.17390 0.78560 1.00000 0.01250 O9 0.25000 0.25000 0.12400 1.00000 0.01250 Wat10 0.07680 0.25360 0.59000 0.98500 0.02610 Wat11 0.60810 -0.12660 -0.45100 0.56000 0.04000 Wat13 0.50000 0.18080 0.25000 0.43000 0.04000 C1 -0.00300 0.40740 0.30500 0.06770 0.01840 C2 -0.01100 0.45030 0.10300 0.03390 0.01840 C3 -0.01400 0.42100 -0.13700 0.06770 0.01840 C4 -0.02100 0.43680 -0.39400 0.06770 0.01840 C5 -0.02200 0.40120 -0.58500 0.06770 0.01840 N -0.00100 0.36060 0.18500 0.03390 0.01840 Oin -0.01400 0.49570 0.12300 0.03390 0.01840 C2* 0.00000 0.35320 0.19100 0.03390 0.01840 C3* -0.00800 0.36430 -0.08600 0.06770 0.01840 C4* -0.01000 0.33200 -0.29800 0.06770 0.01840 C5* -0.01700 0.35240 -0.54000 0.06770 0.01840 N* -0.01000 0.44290 0.11000 0.03390 0.01840 Oin* 0.00500 0.31210 0.29100 0.03390 0.01840 C1* 0.00300 0.41680 0.57300 0.06770 0.01840 C2** 0.00100 0.47090 0.68700 0.03390 0.01840 C3** 0.00800 0.45980 0.96400 0.06770 0.01840 C4** 0.01000 0.49210 1.17600 0.06770 0.01840 C5** 0.01700 0.47180 1.41900 0.06770 0.01840 N** 0.01000 0.38120 0.76900 0.03390 0.01840 Oin** -0.00500 0.51200 0.58700 0.03390 0.01840 C2*** 0.01100 0.37380 0.77600 0.03390 0.01840 C3*** 0.01400 0.40310 1.01600 0.06770 0.01840 C4*** 0.02100 0.38740 1.27200 0.06770 0.01840 C5*** 0.02200 0.42300 1.46300 0.06770 0.01840 N*** 0.00100 0.46350 0.69300 0.03390 0.01840 Oin*** 0.01400 0.32850 0.75500 0.03390 0.01840 Wat15 -0.08700 0.62130 0.10700 0.57000 0.04000 Wat16 0.17300 0.42810 0.12000 0.19000 0.04000 Wat18 0.11760 0.52680 0.16700 0.22000 0.04000