data_global _chemical_name_mineral 'Haidingerite' loop_ _publ_author_name 'Ferraris G' 'Jones D W' 'Yerkess J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 209 _journal_page_last 214 _publ_section_title ; A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) Sample: neutron refinement ; _database_code_amcsd 0009420 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca As O5 H3' _cell_length_a 6.904 _cell_length_b 16.161 _cell_length_c 7.935 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 885.352 _exptl_crystal_density_diffrn 2.971 _symmetry_space_group_name_H-M 'P c n b' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,-z' '-x,1/2-y,z' '1/2-x,y,1/2+z' '1/2+x,-y,1/2-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_U_iso_or_equiv Ca 0.62500 0.04710 0.18290 ? As 0.12770 0.10900 0.05900 0.00887 O1 0.21900 0.19960 0.14380 ? O2 -0.03720 0.07360 0.19280 ? O3 0.04830 0.13200 -0.13240 ? O4 0.30290 0.03590 0.05940 ? Ow5 0.62230 0.15950 -0.00760 ? H1 0.31210 0.18340 0.23420 ? H2 0.68440 0.21130 0.01110 ? H3 0.58060 0.15220 -0.11990 ? 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 Ca 0.00621 0.01912 0.01824 0.00012 0.00063 0.00000 O1 0.02457 0.03571 0.02710 -0.00431 -0.00924 -0.00088 O2 0.04863 0.02710 0.05623 -0.01647 -0.00329 0.00583 O3 0.04002 0.06851 0.02229 0.00063 -0.00595 0.00253 O4 0.01304 0.01266 0.02457 -0.00203 -0.00405 -0.00177 Ow5 0.00355 0.02368 0.01634 -0.00190 0.00177 0.00228 H1 0.01051 0.02153 0.01393 -0.00051 -0.00215 0.00164 H2 0.00405 0.01571 0.02204 0.00253 -0.00177 -0.00253 H3 0.02406 0.02191 0.02495 -0.00431 -0.00924 0.00164