data_global _chemical_name_mineral 'Weilite' loop_ _publ_author_name 'Ferraris G' 'Chiari G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 26 _journal_year 1970 _journal_page_first 403 _journal_page_last 409 _publ_section_title ; The crystal structure of CaHAsO4 (weilite) ; _database_code_amcsd 0009369 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca2 As2 O8 H2' _cell_length_a 7.0591 _cell_length_b 6.8906 _cell_length_c 7.2006 _cell_angle_alpha 97.43 _cell_angle_beta 103.55 _cell_angle_gamma 87.75 _cell_volume 337.625 _exptl_crystal_density_diffrn 3.541 _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_occupancy Ca1 0.30240 0.43230 0.27960 1.00000 Ca2 0.17240 0.83390 0.66060 1.00000 As1 0.20480 0.37760 0.72430 1.00000 As2 0.29780 0.94140 0.20870 1.00000 O2 0.35650 0.49760 0.62740 1.00000 O3 0.13610 0.16560 0.58930 1.00000 O4 0.02350 0.53840 0.74100 1.00000 O5 0.33660 0.82600 0.00030 1.00000 O6 0.46500 0.11320 0.30360 0.50000 O-H6 0.46500 0.11320 0.30360 0.50000 O7 0.08190 0.06510 0.16010 0.50000 O-H7 0.08190 0.06510 0.16010 0.50000 O8 0.28780 0.77570 0.35370 1.00000 O-H1 0.32190 0.33630 0.95310 1.00000 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 0.00980 0.01653 0.00647 0.00233 -0.00531 0.00365 Ca2 0.01172 0.00849 0.00889 -0.00237 -0.00666 0.00442 As1 0.00318 0.00425 0.00300 -0.00119 -0.00290 0.00156 As2 0.00735 0.00974 0.00415 0.00100 -0.00410 0.00289 O2 0.01976 0.01241 0.00469 -0.01000 -0.00405 0.00671 O3 0.01735 0.01077 0.00874 -0.00811 -0.00507 -0.00025 O4 0.00924 0.01317 0.01469 0.00443 -0.00253 0.00013 O5 0.00583 0.01634 0.01343 0.00000 -0.00722 -0.00241 O6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215 O-H6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215 O7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013 O-H7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013 O8 0.03014 0.01089 0.01153 0.00823 0.00000 0.00962 O-H1 0.02001 0.01115 0.00963 0.00139 0.00253 0.00621