data_global _chemical_name_mineral 'Picropharmacolite' loop_ _publ_author_name 'Catti M' 'Ferraris G' 'Ivaldi G' _journal_name_full 'American Mineralogist' _journal_volume 66 _journal_year 1981 _journal_page_first 385 _journal_page_last 391 _publ_section_title ; The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O ; _database_code_amcsd 0000825 _chemical_formula_sum 'As4 Ca4 Mg O27 H24' _cell_length_a 13.547 _cell_length_b 13.500 _cell_length_c 6.710 _cell_angle_alpha 99.85 _cell_angle_beta 96.41 _cell_angle_gamma 91.60 _cell_volume 1200.121 _exptl_crystal_density_diffrn 2.603 _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_U_iso_or_equiv As1 0.47800 0.13210 0.20070 ? As2 0.39660 0.41640 0.06240 ? As3 0.71770 0.28560 0.55460 ? As4 0.80930 0.01550 0.78770 ? Ca1 0.63470 0.33050 0.07020 ? Ca2 0.49870 0.37250 0.56770 ? Ca3 0.57330 0.08810 0.72560 ? Ca4 0.69650 0.01950 0.25590 ? Mg 0.87390 0.19520 0.21490 ? O1 0.42700 0.22900 0.33600 0.01646 O2 0.39400 0.05000 0.06000 0.02153 O3 0.55900 0.17100 0.06500 0.02660 O4 0.54000 0.06600 0.36000 0.02280 O-H5 0.31000 0.32100 0.09100 0.02913 O6 0.33400 0.49900 -0.03300 0.02280 O7 0.46300 0.45700 0.28500 0.02026 O8 0.47200 0.35800 -0.09600 0.01520 O9 0.63700 0.25300 0.71300 0.00760 O10 0.65800 0.36700 0.43000 0.02660 O11 0.82200 0.33800 0.70800 0.02153 O12 0.75200 0.19200 0.38100 0.00760 O13 0.91900 0.04500 0.72700 0.02913 O14 0.78400 0.08700 0.01100 0.02280 O-H15 0.81300 -0.11000 0.82200 0.03040 O16 0.71300 0.02100 0.60800 0.01646 Wat1 0.81800 0.32500 0.08700 0.01773 Wat2 0.31900 0.41200 0.57300 0.02153 Wat3 0.40000 0.15200 0.68600 0.01900 Wat4 0.81400 -0.11500 0.23900 0.03673 Wat5 0.98600 0.18900 0.03300 0.04813 Wat6 0.96000 0.29900 0.43700 0.03040 Wat7 0.93200 0.08200 0.34800 0.03926 Wat8 0.83500 0.74500 0.49300 0.03293 Wat9 0.88700 0.65600 0.01900 0.03673 Wat10 0.88800 0.51700 0.67800 0.03166 Wat11 0.90800 0.50200 0.26700 0.03040 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 As1 0.02533 0.00760 0.00760 -0.00634 -0.00253 -0.00507 As2 0.01900 0.01013 0.01267 0.00380 -0.00380 -0.00253 As3 0.01773 0.00886 0.00887 -0.00253 0.00127 -0.00633 As4 0.02913 0.01266 0.01140 -0.00127 -0.00253 -0.00633 Ca1 0.03673 0.00380 0.01140 -0.00380 -0.00507 -0.00507 Ca2 0.03673 0.00507 0.01013 -0.00507 0.00127 -0.00253 Ca3 0.02280 0.01266 0.01646 -0.00634 -0.00253 -0.00633 Ca4 0.03039 0.00760 0.01393 -0.00634 0.00760 -0.00127 Mg 0.02280 0.01013 0.00887 0.00380 -0.00633 0.00127