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: X-ray refinement ; _database_code_amcsd 0009421 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca As O5 H2' _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 2.956 _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 Ca 0.62630 0.04760 0.18410 As 0.12830 0.10900 0.05890 O1 0.22490 0.20070 0.14280 O2 -0.04130 0.07440 0.19090 O3 0.05470 0.13240 -0.13360 O4 0.30050 0.03650 0.05490 Wat 0.62390 0.16030 -0.00640 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 0.02026 0.02432 0.02090 0.00051 -0.00253 0.00494 As 0.01735 0.00000 0.01140 0.01773 0.01469 0.00051 O1 0.04509 0.01457 0.02482 0.00988 -0.01887 -0.00405 O2 0.01659 0.02191 0.02255 -0.00608 0.00317 -0.01368 O3 0.03838 0.02280 0.02077 -0.00418 0.01659 0.00051 O4 0.02584 0.02102 0.03002 0.01634 -0.00063 -0.00456 Wat 0.03546 0.01393 0.02216 -0.01077 -0.01684 -0.00355