data_global _amcsd_formula_title '(Na0.38,Ca0.31)MgFe2P3O12' loop_ _publ_author_name 'Zid M F' 'Driss A' 'Jouini T' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 61 _journal_year 2005 _journal_page_first i46 _journal_page_last i48 _publ_section_title ; (Na0.38,Ca0.31)MgFe2P3O12 ; _database_code_amcsd 0010441 _chemical_formula_sum 'Na.376 Ca.312 Mg Fe2 P3 O12' _cell_length_a 11.852 _cell_length_b 12.4580 _cell_length_c 6.3861 _cell_angle_alpha 90 _cell_angle_beta 113.840 _cell_angle_gamma 90 _cell_volume 862.470 _exptl_crystal_density_diffrn 3.404 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' 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 0.00000 0.99680 0.25000 0.37600 0.02600 Ca 0.50000 0.00000 0.50000 0.31200 0.02700 Mg 0.50000 0.76440 0.25000 1.00000 0.01070 Fe 0.78242 0.84605 0.86970 1.00000 91.00000 P1 0.74054 0.60906 0.62950 1.00000 0.00490 P2 0.50000 0.78720 0.75000 1.00000 0.00440 O1 0.83220 0.83500 0.60450 1.00000 0.00790 O2 0.37690 0.89770 0.18090 1.00000 0.01230 O3 0.77630 0.82170 0.18200 1.00000 0.00700 O4 0.81740 0.99800 0.87910 1.00000 0.01020 O5 0.60130 0.86350 0.74620 1.00000 0.00960 O6 0.95610 0.78340 0.03230 1.00000 0.00790 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 0.01000 0.04100 0.02000 0.00000 -0.00100 0.00000 Ca 0.02700 0.01200 0.02500 0.00300 -0.00700 0.00050 Mg 0.01010 0.01200 0.01150 0.00000 0.00610 0.00000 Fe 0.01040 0.00860 0.00860 0.00040 0.00430 0.00090 P1 0.00740 0.00380 0.00390 0.00000 0.00280 -0.00020 P2 0.00440 0.00580 0.00270 0.00000 0.00100 0.00000 O1 0.01300 0.00600 0.00400 0.00200 0.00320 0.00120 O2 0.00900 0.01400 0.01500 -0.00130 0.00600 0.00130 O3 0.01000 0.00800 0.00400 -0.00020 0.00290 -0.00050 O4 0.01600 0.00400 0.01200 -0.00020 0.00690 -0.00140 O5 0.00600 0.00900 0.01300 -0.00110 0.00230 0.00320 O6 0.00700 0.01000 0.00500 0.00000 0.00090 0.00280