data_global _chemical_name_mineral 'Rosslerite' loop_ _publ_author_name 'Ferraris G' 'Franchini-Angela M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 286 _journal_page_last 292 _publ_section_title ; Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O roesslerite Note: B(1,3) of O2 was altered to reproduce axial lengths ; _database_code_amcsd 0009474 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg As O11 H15' _cell_length_a 6.6918 _cell_length_b 25.744 _cell_length_c 11.538 _cell_angle_alpha 90 _cell_angle_beta 95.15 _cell_angle_gamma 90 _cell_volume 1979.670 _exptl_crystal_density_diffrn 1.948 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg1 0.00000 0.44902 0.25000 ? Mg2 0.50000 0.22076 0.25000 ? As 0.05256 0.09415 0.04532 ? O1 0.29150 0.08180 0.09080 ? O2 -0.04900 0.13370 0.14330 ? O3 -0.08420 0.03830 0.04510 ? O4 0.02310 0.12300 -0.08390 ? Ow1 0.04510 0.44450 0.42770 ? Ow2 0.21740 0.39110 0.24230 ? Ow3 -0.21250 0.50620 0.25730 ? Ow4 0.21020 0.22060 0.17550 ? Ow5 0.41410 0.27590 0.36660 ? Ow6 0.44020 0.16150 0.36820 ? Ow7 0.00970 0.30470 0.39490 ? H1 0.14800 0.45200 0.46000 0.03800 H2 -0.04700 0.44300 0.47900 0.04179 H3 0.29000 0.38600 0.29400 0.03293 H4 0.29100 0.39100 0.19000 0.02533 H5 -0.28000 0.51900 0.31500 0.03800 H6 -0.23000 0.52300 0.20800 0.05066 H7 0.13600 0.19800 0.16500 0.06333 H8 0.14000 0.25000 0.15000 0.02913 H9 0.27600 0.28200 0.37100 0.05573 H10 0.47500 0.30600 0.38700 0.04686 H11 0.53200 0.13900 0.36700 0.02533 H12 0.33200 0.14700 0.36500 0.03420 H13 0.01500 0.30500 0.46600 0.05066 H14 -0.03700 0.33200 0.36200 0.05699 H15 0.00000 0.13400 0.25000 0.07599 H16 0.00000 0.00000 0.00000 0.06586 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 Mg1 0.01683 0.01343 0.01238 0.00000 0.00213 0.00000 Mg2 0.01721 0.01108 0.02060 0.00000 0.00113 0.00000 As 0.01355 0.01242 0.01050 0.00113 0.00124 0.00075 O1 0.01582 0.02015 0.02174 0.00122 0.00023 0.00045 O2 0.02165 0.01914 0.01579 0.00417 0.00190 -0.00495 O3 0.01861 0.01477 0.02482 -0.00313 0.00151 -0.00165 O4 0.02696 0.02048 0.01251 0.00209 0.00213 0.00405 Ow1 0.02178 0.04231 0.01338 -0.00530 0.00101 0.00015 Ow2 0.02001 0.02518 0.01860 0.00591 0.00291 0.00120 Ow3 0.04343 0.02955 0.02970 0.01869 0.01304 0.01364 Ow4 0.02165 0.02115 0.04583 0.00096 -0.00745 0.00165 Ow5 0.03139 0.02250 0.04402 -0.00043 0.00846 -0.01379 Ow6 0.02127 0.01746 0.02823 -0.00122 0.00264 0.00525 Ow7 0.04318 0.02485 0.03051 -0.00252 0.00275 -0.00345