data_global _chemical_name_mineral 'Bonshtedtite' loop_ _publ_author_name 'Krivovichev S V' 'Chernyatieva A Y' 'Britvin S N' 'Yakovenchuk V N' 'Krivovichev V G' _journal_name_full 'Zapiski Rossiiskogo Mineralogicheskogo Obshchetstva' _journal_volume 142 _journal_year 2013 _journal_page_first 46 _journal_page_last 54 _publ_section_title ; Refinement of the crystal structure of bonshtedtite Na3Fe(PO4)(CO3) ; _database_code_amcsd 0020683 _chemical_compound_source 'Khibiny Massif, Kola Peninsula, Russia' _chemical_formula_sum 'Na3 Fe P C O7' _cell_length_a 5.137 _cell_length_b 6.644 _cell_length_c 8.908 _cell_angle_alpha 90 _cell_angle_beta 90.554 _cell_angle_gamma 90 _cell_volume 304.018 _exptl_crystal_density_diffrn 3.056 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.24950 -0.00370 0.76330 0.01530 Na2 0.26520 0.25000 0.41810 0.02200 Fe 0.72090 0.25000 0.85560 0.01500 P 0.20410 0.25000 0.08520 0.01010 C 0.77000 0.25000 0.56200 0.00930 O1 0.90800 0.25000 0.05950 0.01250 O2 0.97470 0.25000 0.64520 0.01510 O3 0.54550 0.25000 0.62620 0.01430 O4 0.33990 0.25000 0.93340 0.01170 O5 0.72080 -0.06460 0.82040 0.01280 O6 0.21380 -0.25000 0.58090 0.01750 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 0.01520 0.01480 0.01590 -0.00090 -0.00090 -0.00250 Na2 0.01410 0.03930 0.01270 0.00000 -0.00230 0.00000 Fe 0.01290 0.01740 0.01470 0.00000 -0.00060 0.00000 P 0.00800 0.01250 0.00990 0.00000 -0.00050 0.00000 C 0.00900 0.01000 0.00910 0.00000 -0.00030 0.00000 O1 0.00560 0.02000 0.01200 0.00000 -0.00130 0.00000 O2 0.00740 0.02030 0.01760 0.00000 -0.00450 0.00000 O3 0.00710 0.02270 0.01310 0.00000 0.00020 0.00000 O4 0.00900 0.01700 0.00900 0.00000 0.00170 0.00000 O5 0.01600 0.01070 0.01160 0.00180 -0.00240 0.00170 O6 0.02120 0.02180 0.00940 0.00000 0.00130 0.00000