data_global _chemical_name_mineral 'Hopeite' loop_ _publ_author_name 'Whitaker A' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 31 _journal_year 1975 _journal_page_first 2026 _journal_page_last 2035 _publ_section_title ; The crystal structure of hopeite, Zn3(PO4)2*4H2O ; _database_code_amcsd 0009537 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Zn3 P2 O12 H8' _cell_length_a 10.629 _cell_length_b 18.339 _cell_length_c 5.040 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 982.423 _exptl_crystal_density_diffrn 3.098 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zn1 0.23618 0.25000 0.57284 Zn2 0.14267 -0.00087 0.20768 P 0.10285 0.09421 0.72589 O4 0.14010 0.17265 0.78465 O5 0.10004 0.07994 0.42983 O6 0.47552 0.07867 0.64140 O7 0.19796 0.04067 0.86067 Wat1 0.10737 0.25000 0.25730 Wat2 0.38614 0.25000 0.84901 Wat3 0.33521 0.16977 0.33917 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 Zn1 0.01231 0.02453 0.01481 0.00000 0.00114 0.00000 Zn2 0.00441 0.01193 0.00506 0.00000 0.00003 -0.00070 P 0.00761 0.00733 0.00547 0.00079 0.00046 -0.00089 O4 0.02364 0.01363 0.01278 -0.00504 0.00863 -0.00318 O5 0.04705 0.01806 0.00345 0.01304 -0.00624 -0.00276 O6 0.00309 0.01329 0.02719 -0.00168 -0.00247 0.00576 O7 0.00561 0.01499 0.00932 0.00405 0.00505 0.00332 Wat1 0.01225 0.03237 0.00978 0.00000 -0.00440 0.00000 Wat2 0.00527 0.04157 0.01995 0.00000 -0.00518 0.00000 Wat3 0.01688 0.02436 0.02536 0.00790 0.00269 0.00515