data_global _chemical_name_mineral 'Natrophosphate' loop_ _publ_author_name 'Baur W H' 'Tillmanns E' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 30 _journal_year 1974 _journal_page_first 2218 _journal_page_last 2224 _publ_section_title ; Salt hydrates. X. The crystal structure determinations of heptasodium fluoride bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and the computer simulation of the isomorphous vanadate salt Note: not all H were located ; _database_code_amcsd 0009515 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na7 P2 O27 F H26' _cell_length_a 27.7550 _cell_length_b 27.7550 _cell_length_c 27.7550 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 21380.785 _exptl_crystal_density_diffrn 1.740 _symmetry_space_group_name_H-M 'F d 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+z,-x,3/4+y' '3/4+z,1/2-x,1/4+y' '1/4+z,-x,1/4+y' '1/4+z,1/2-x,3/4+y' '3/4-y,1/2+z,1/4-x' '3/4-y,+z,3/4-x' '1/4-y,1/2+z,3/4-x' '1/4-y,+z,1/4-x' '1/4+x,1/2-y,3/4+z' '1/4+x,-y,1/4+z' '3/4+x,1/2-y,1/4+z' '3/4+x,-y,3/4+z' '3/4-z,x,3/4-y' '3/4-z,1/2+x,1/4-y' '1/4-z,x,1/4-y' '1/4-z,1/2+x,3/4-y' '3/4+y,1/2-z,1/4+x' '3/4+y,-z,3/4+x' '1/4+y,1/2-z,3/4+x' '1/4+y,-z,1/4+x' '1/4-x,1/2+y,3/4-z' '1/4-x,+y,1/4-z' '3/4-x,1/2+y,1/4-z' '3/4-x,+y,3/4-z' '1/2+x,1/4-z,1/4-y' '1/2+x,3/4-z,3/4-y' '+x,1/4-z,3/4-y' '+x,3/4-z,1/4-y' '-z,1/4+y,3/4+x' '-z,3/4+y,1/4+x' '1/2-z,1/4+y,1/4+x' '1/2-z,3/4+y,3/4+x' 'y,3/4-x,1/4-z' 'y,1/4-x,3/4-z' '1/2+y,3/4-x,3/4-z' '1/2+y,1/4-x,1/4-z' '1/2-x,1/4+z,1/4+y' '1/2-x,3/4+z,3/4+y' '-x,1/4+z,3/4+y' '-x,3/4+z,1/4+y' 'z,1/4-y,3/4-x' 'z,3/4-y,1/4-x' '1/2+z,1/4-y,1/4-x' '1/2+z,3/4-y,3/4-x' '-y,3/4+x,1/4+z' '-y,1/4+x,3/4+z' '1/2-y,3/4+x,3/4+z' '1/2-y,1/4+x,1/4+z' 'x,1/2+z,y' 'x,+z,1/2+y' '1/2+x,1/2+z,1/2+y' '1/2+x,+z,y' '1/2-z,1/2-y,1/2-x' '1/2-z,-y,-x' '-z,1/2-y,-x' '-z,-y,1/2-x' '1/2+y,x,z' '1/2+y,1/2+x,1/2+z' '+y,x,1/2+z' '+y,1/2+x,z' '-x,1/2-z,-y' '-x,-z,1/2-y' '1/2-x,1/2-z,1/2-y' '1/2-x,-z,-y' '1/2+z,1/2+y,1/2+x' '1/2+z,+y,+x' '+z,1/2+y,+x' '+z,+y,1/2+x' '1/2-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,-x,1/2-z' '-y,1/2-x,-z' '3/4+z,1/4+x,1/2-y' '3/4+z,3/4+x,-y' '1/4+z,1/4+x,-y' '1/4+z,3/4+x,1/2-y' '3/4-y,3/4-z,x' '3/4-y,1/4-z,1/2+x' '1/4-y,3/4-z,1/2+x' '1/4-y,1/4-z,x' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '3/4+x,3/4+y,-z' '3/4+x,1/4+y,1/2-z' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,+y' '1/4-z,1/4-x,+y' '1/4-z,3/4-x,1/2+y' '3/4+y,3/4+z,-x' '3/4+y,1/4+z,1/2-x' '1/4+y,3/4+z,1/2-x' '1/4+y,1/4+z,-x' '1/4-x,3/4-y,1/2+z' '1/4-x,1/4-y,+z' '3/4-x,3/4-y,+z' '3/4-x,1/4-y,1/2+z' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' '-z,3/4+x,3/4+y' '-z,1/4+x,1/4+y' '1/2+y,1/4-z,3/4-x' '1/2+y,3/4-z,1/4-x' '+y,1/4-z,1/4-x' '+y,3/4-z,3/4-x' '-x,1/4+y,1/4+z' '-x,3/4+y,3/4+z' '1/2-x,1/4+y,3/4+z' '1/2-x,3/4+y,1/4+z' '1/2+z,3/4-x,1/4-y' '1/2+z,1/4-x,3/4-y' '+z,3/4-x,3/4-y' '+z,1/4-x,1/4-y' '1/2-y,1/4+z,3/4+x' '1/2-y,3/4+z,1/4+x' '-y,1/4+z,1/4+x' '-y,3/4+z,3/4+x' 'x,1/4-y,1/4-z' 'x,3/4-y,3/4-z' '1/2+x,1/4-y,3/4-z' '1/2+x,3/4-y,1/4-z' '3/4-x,1/2+z,3/4-y' '3/4-x,+z,1/4-y' '1/4-x,1/2+z,1/4-y' '1/4-x,+z,3/4-y' '1/4+z,1/2-y,1/4+x' '1/4+z,-y,3/4+x' '3/4+z,1/2-y,3/4+x' '3/4+z,-y,1/4+x' '1/4-y,x,3/4-z' '1/4-y,1/2+x,1/4-z' '3/4-y,x,1/4-z' '3/4-y,1/2+x,3/4-z' '3/4+x,1/2-z,3/4+y' '3/4+x,-z,1/4+y' '1/4+x,1/2-z,1/4+y' '1/4+x,-z,3/4+y' '1/4-z,1/2+y,1/4-x' '1/4-z,+y,3/4-x' '3/4-z,1/2+y,3/4-x' '3/4-z,+y,1/4-x' '1/4+y,-x,3/4+z' '1/4+y,1/2-x,1/4+z' '3/4+y,-x,1/4+z' '3/4+y,1/2-x,3/4+z' '1/4-x,1/4-z,1/2+y' '1/4-x,3/4-z,+y' '3/4-x,1/4-z,+y' '3/4-x,3/4-z,1/2+y' '3/4+z,1/4+y,-x' '3/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,-x' '3/4-y,3/4-x,1/2+z' '3/4-y,1/4-x,+z' '1/4-y,3/4-x,+z' '1/4-y,1/4-x,1/2+z' '1/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,-y' '3/4+x,1/4+z,-y' '3/4+x,3/4+z,1/2-y' '3/4-z,1/4-y,x' '3/4-z,3/4-y,1/2+x' '1/4-z,1/4-y,1/2+x' '1/4-z,3/4-y,x' '3/4+y,3/4+x,1/2-z' '3/4+y,1/4+x,-z' '1/4+y,3/4+x,-z' '1/4+y,1/4+x,1/2-z' '1/2-z,1/2-x,-y' '1/2-z,-x,1/2-y' '-z,1/2-x,1/2-y' '-z,-x,-y' '1/2+y,z,1/2+x' '1/2+y,1/2+z,+x' '+y,z,+x' '+y,1/2+z,1/2+x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '1/2+z,1/2+x,y' '1/2+z,+x,1/2+y' '+z,1/2+x,1/2+y' '+z,+x,y' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' '-y,-z,-x' '-y,1/2-z,1/2-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na 0.48768 0.08448 0.01325 1.00000 ? NaA 0.20173 0.20173 0.20173 0.50000 ? P1 0.12500 0.12500 0.12500 1.00000 ? P2 0.87500 0.12500 0.12500 1.00000 ? O1 0.13886 0.07914 0.09940 0.33333 ? O2 0.40697 0.08099 0.13524 1.00000 ? Ow3 0.07205 0.00249 0.09648 1.00000 ? Ow4 0.40311 0.07079 0.01069 1.00000 ? Ow5 0.28464 0.03587 0.08242 1.00000 ? F 0.00000 0.00000 0.00000 1.00000 ? WatA 0.20173 0.20173 0.20173 0.50000 ? H31 0.09400 0.02300 0.11200 1.00000 0.03926 H32 0.27500 0.13600 0.08400 1.00000 0.03926 H42a 0.38200 0.08600 0.03400 0.50000 0.03673 H42b 0.41800 0.01600 0.11300 0.50000 0.03673 H52 0.44500 0.16600 0.06000 1.00000 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 Na 0.03786 0.04176 0.03278 -0.00351 0.00117 0.00117 NaA 0.06049 0.06049 0.06049 -0.00117 -0.00117 -0.00117 P1 0.02654 0.02654 0.02654 0.00000 0.00000 0.00000 P2 0.02381 0.02381 0.01756 0.00000 0.00000 0.00000 O1 0.06830 0.04917 0.05308 0.00507 0.00741 -0.02498 O2 0.03161 0.02771 0.03395 0.00507 -0.00234 0.00234 Ow3 0.03278 0.04800 0.03668 -0.00234 -0.00624 0.00624 Ow4 0.03668 0.03668 0.03395 0.01015 -0.00351 0.00000 Ow5 0.10615 0.04293 0.04683 -0.02498 0.02264 -0.00507 F 0.03005 0.03005 0.03005 0.00117 0.00117 0.00117 WatA 0.06049 0.06049 0.06049 -0.00117 -0.00117 -0.00117