data_global _chemical_name_mineral 'Rauenthalite' 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 0009786 _chemical_compound_source 'Sainte Marie-aux-Mines, Alsace, France' _chemical_formula_sum 'Ca3 As2 O18 H20' _cell_length_a 12.564 _cell_length_b 12.169 _cell_length_c 6.195 _cell_angle_alpha 89.09 _cell_angle_beta 79.69 _cell_angle_gamma 118.58 _cell_volume 812.654 _exptl_crystal_density_diffrn 2.363 _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 0.18520 0.58710 0.25600 0.02000 Ca2 0.12580 0.35600 0.79210 0.01800 Ca3 0.16420 0.92740 0.42950 0.01800 As1 0.27830 0.21900 0.05830 0.01800 As2 0.09030 0.63690 0.73880 0.01600 O1 0.19500 0.22300 -0.12800 0.02100 O2 0.17900 0.10800 0.26100 0.02100 O3 0.35100 0.36100 0.14800 0.01800 O4 0.38100 0.17600 -0.07300 0.02200 O5 -0.05200 0.62100 0.83200 0.01400 O6 0.06400 0.49400 0.67400 0.02200 O7 0.15800 0.73200 0.50600 0.02300 O8 0.17600 0.68800 0.92900 0.01600 Wat1 0.38700 0.76500 0.22400 0.03100 Wat2 0.28900 0.48400 0.45300 0.01900 Wat3 0.30700 0.52300 -0.05700 0.02900 Wat4 0.06700 0.22700 0.48200 0.02000 Wat5 -0.09300 0.16000 0.90400 0.01900 Wat6 0.07100 0.98400 0.76000 0.01400 Wat7 0.36400 0.98600 0.17900 0.02400 Wat8 0.31500 0.00700 0.64700 0.04000 Wat9 0.41400 0.85000 0.68100 0.03500 Wat10 0.48600 0.34200 0.44500 0.04400 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 0.02300 0.01200 0.02400 0.01500 -0.00100 -0.00500 Ca2 0.02000 0.01000 0.02300 0.01100 -0.00600 0.00000 Ca3 0.02000 0.01300 0.02100 0.01200 -0.00900 -0.00600 As1 0.01900 0.01000 0.02500 0.01100 -0.00900 -0.00400 As2 0.01900 0.00900 0.01900 0.01000 -0.00900 -0.00500