data_global _amcsd_formula_title 'Fe Na O7 P2' loop_ _publ_author_name 'Gabelica-Robert M' 'Goreaud M' 'Labbe P' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 45 _journal_year 1982 _journal_page_first 389 _journal_page_last 395 _publ_section_title ; The pyrophosphate Na Fe P2 O7: A cage structure _cod_database_code 1001846 ; _database_code_amcsd 0013500 _chemical_formula_sum 'Na Fe P2 O7' _cell_length_a 7.3244 _cell_length_b 7.9045 _cell_length_c 9.5745 _cell_angle_alpha 90 _cell_angle_beta 111.858 _cell_angle_gamma 90 _cell_volume 514.472 _exptl_crystal_density_diffrn 3.264 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 Na1 0.28768 0.47768 0.29340 Fe1 0.25959 0.00883 0.24937 P1 0.07355 0.25412 0.45559 P2 0.67295 0.21144 0.45472 O1 0.87705 0.15348 0.44124 O2 0.18939 0.28450 0.62093 O3 0.01146 0.41546 0.36353 O4 0.18136 0.13467 0.39169 O5 0.53313 0.08587 0.35008 O6 0.69212 0.20154 0.61750 O7 0.63560 0.39363 0.39793 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 Na1 0.01897 0.02535 0.02517 0.00226 0.01272 0.01093 Fe1 0.00454 0.00411 0.00334 -0.00020 0.00185 -0.00031 P1 0.00389 0.00399 0.00288 0.00032 0.00163 -0.00031 P2 0.00405 0.00437 0.00320 -0.00041 0.00146 0.00061 O1 0.00446 0.00620 0.01221 -0.00020 0.00419 0.00100 O2 0.01294 0.00643 0.00413 0.00023 0.00028 -0.00188 O3 0.00606 0.00608 0.00752 0.00108 0.00178 0.00322 O4 0.01294 0.00953 0.00896 0.00375 0.00806 -0.00119 O5 0.00530 0.00918 0.00864 -0.00326 0.00153 -0.00330 O6 0.01291 0.00665 0.00390 0.00064 0.00398 0.00153 O7 0.00932 0.00541 0.00864 0.00185 0.00554 0.00337