data_global _chemical_name_mineral 'Guerinite' loop_ _publ_author_name 'Catti M' 'Ferraris G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 30 _journal_year 1974 _journal_page_first 1789 _journal_page_last 1794 _publ_section_title ; Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite) ; _database_code_amcsd 0009510 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6.25 As5 O30 H20' _cell_length_a 17.630 _cell_length_b 6.734 _cell_length_c 23.470 _cell_angle_alpha 90 _cell_angle_beta 90.6 _cell_angle_gamma 90 _cell_volume 2786.215 _exptl_crystal_density_diffrn 2.682 _symmetry_space_group_name_H-M 'P 1 21/n 1' 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' '-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 Ca1 0.54970 0.42250 0.37940 1.00000 0.02153 Ca2 0.45150 0.88500 0.43330 1.00000 0.01900 Ca3 0.45210 0.77540 0.27120 1.00000 0.02406 Ca4 0.51550 0.26680 0.21400 1.00000 0.02280 Ca5 0.22480 0.51020 0.28200 1.00000 0.02280 Ca6 0.21940 0.05730 0.48760 1.00000 0.02153 As1 0.59810 0.94830 0.33790 1.00000 0.01393 As2 0.40200 0.25810 0.31880 1.00000 0.01520 As3 0.33280 0.50990 0.16860 1.00000 0.01393 As4 0.40320 0.37190 0.48300 1.00000 0.01646 As5 0.54730 0.76710 0.15210 1.00000 0.02533 O1 0.56100 0.00800 0.27500 1.00000 0.00380 O2 0.68700 0.86800 0.32500 1.00000 0.05573 O3 0.53700 0.75400 0.35700 1.00000 0.03673 O4 0.61400 0.12400 0.38700 1.00000 0.04053 O5 0.38800 0.09500 0.26800 1.00000 0.00633 O6 0.44700 0.17200 0.37400 1.00000 ? O7 0.46000 0.43800 0.29900 1.00000 0.04179 O8 0.32700 0.34400 0.33600 1.00000 0.02913 O9 0.30600 0.60400 0.10500 1.00000 0.02406 O10 0.33900 0.67900 0.21900 1.00000 0.01013 O11 0.41400 0.41700 0.16200 1.00000 0.01520 O12 0.27100 0.35500 0.19000 1.00000 0.05826 O13 0.45600 0.16600 0.49700 1.00000 ? O14 0.32100 0.28700 0.44900 1.00000 0.00380 O15 0.37200 0.50700 0.54200 1.00000 0.02280 O16 0.44200 0.52000 0.44000 1.00000 0.06079 O17 0.48700 0.95300 0.16400 1.00000 0.01393 O18 0.50500 0.61600 0.09800 1.00000 0.01013 O19 0.63400 0.83500 0.13200 1.00000 0.05066 O20 0.55700 0.63000 0.21000 1.00000 0.01773 Wat1 0.36100 0.77300 0.35400 1.00000 0.01773 Wat2 0.34600 0.87400 0.49900 1.00000 0.01520 Wat3 0.63600 0.44200 0.29800 1.00000 0.06206 Wat4 0.62400 0.24200 0.15600 1.00000 0.06079 Wat5 0.15800 0.49100 0.37700 1.00000 0.01520 Wat6 0.21000 -0.06100 0.58400 1.00000 0.06586 Wat7 0.17900 0.72600 0.47200 1.00000 0.04813 Wat8 0.08400 0.11500 0.50500 1.00000 0.06966 Wat9 0.22500 0.38200 0.54600 1.00000 0.07092 Wat10 0.73600 0.73200 0.21600 1.00000 0.05066 Ca7 0.47600 0.14200 0.03100 0.17000 0.01140 Ca8 0.54500 0.07100 0.05100 0.08000 0.00887