data_global _chemical_name_mineral 'Phaunouxite' loop_ _publ_author_name 'Catti M' 'Ivaldi G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 39 _journal_year 1983 _journal_page_first 4 _journal_page_last 10 _publ_section_title ; On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals ; _database_code_amcsd 0009785 _chemical_compound_source 'Sainte Marie-aux-Mines, Alsace, France' _chemical_formula_sum 'Ca3 As2 O19 H22' _cell_length_a 12.563 _cell_length_b 12.181 _cell_length_c 6.205 _cell_angle_alpha 88.94 _cell_angle_beta 91.67 _cell_angle_gamma 113.44 _cell_volume 870.796 _exptl_crystal_density_diffrn 2.274 _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 Ca1 0.16820 0.56600 0.32080 0.01080 Ca2 0.10840 0.33710 0.84070 0.01080 Ca3 0.16050 0.90970 0.49570 0.01200 As1 0.25980 0.18540 0.16450 0.00970 As2 0.08590 0.62830 0.77460 0.00840 O1 0.18140 0.20150 -0.04930 0.01800 O2 0.16830 0.08450 0.33440 0.01800 O3 0.32260 0.31660 0.29670 0.01900 O4 0.36330 0.14360 0.07860 0.01800 O5 -0.04520 0.63450 0.80970 0.01200 O6 0.05350 0.48500 0.70660 0.01300 O7 0.15010 0.71350 0.56170 0.01200 O8 0.16870 0.67150 0.99930 0.01400 Wat1 0.36180 0.71270 0.39050 0.02900 Wat2 0.25150 0.44670 0.55630 0.01900 Wat3 0.27590 0.48390 0.06350 0.01600 Wat4 0.05540 0.21580 0.50530 0.01400 Wat5 -0.08790 0.16960 0.86500 0.01800 Wat6 0.07190 0.98040 0.78640 0.01800 Wat7 0.33770 0.93900 0.31820 0.04000 Wat8 0.30030 0.96970 0.77350 0.04800 Wat9 0.40230 0.80170 0.82290 0.03900 Wat10 0.43490 0.30490 0.70680 0.03200 Wat11 0.45360 0.54260 0.77900 0.02700 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 Ca1 0.01430 0.01020 0.00800 0.00570 -0.00090 -0.00070 Ca2 0.01520 0.01040 0.00670 0.00690 0.00090 0.00100 Ca3 0.01840 0.01030 0.00740 0.00650 0.00010 0.00140 As1 0.01190 0.00960 0.00750 0.00500 0.00080 0.00040 As2 0.01280 0.00880 0.00370 0.00630 0.00040 0.00060 O1 0.02500 0.01900 0.01100 0.01400 -0.00800 -0.00400 O2 0.02400 0.01700 0.01400 0.00800 0.00300 0.00700 O3 0.02500 0.01500 0.01700 0.00700 -0.00100 -0.00300 O4 0.01300 0.01700 0.02400 0.00700 -0.00400 -0.00700 O5 0.01400 0.01300 0.00900 0.00800 0.00200 0.00000 O6 0.02200 0.00600 0.01100 0.00500 -0.00400 -0.00300 O7 0.02300 0.01100 0.00200 0.00800 0.00300 0.00400 O8 0.02100 0.01600 0.00600 0.00700 0.00000 0.00100 Wat1 0.02100 0.03500 0.03200 0.01200 -0.00500 -0.01300 Wat2 0.02300 0.01900 0.01400 0.01200 0.00100 -0.00200 Wat3 0.01200 0.02100 0.01400 0.00600 0.00600 0.00100 Wat4 0.02100 0.01400 0.00800 0.01100 0.00100 0.00100 Wat5 0.03100 0.01700 0.00600 0.00800 0.00400 -0.00100 Wat6 0.02500 0.01200 0.01600 0.00300 -0.00100 -0.00300 Wat7 0.03200 0.04800 0.03900 0.02500 0.01600 0.01900 Wat8 0.05900 0.05700 0.02700 0.04300 -0.03000 -0.03100 Wat9 0.02900 0.04700 0.04000 0.01500 -0.00500 0.00700 Wat10 0.03000 0.03100 0.03600 0.01000 0.00600 0.00800 Wat11 0.01700 0.03600 0.02900 0.00300 0.00600 0.00300