data_global _chemical_name_mineral 'Spheniscidite' loop_ _publ_author_name 'Cavellec M' 'Riou D' 'Ferey G' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 50 _journal_year 1994 _journal_page_first 1379 _journal_page_last 1381 _publ_section_title ; Synthetic spheniscidite ; _database_code_amcsd 0010294 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 P2 O11 N H9' _cell_length_a 9.8232 _cell_length_b 9.7376 _cell_length_c 9.8716 _cell_angle_alpha 90 _cell_angle_beta 102.803 _cell_angle_gamma 90 _cell_volume 920.785 _exptl_crystal_density_diffrn 2.689 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 _atom_site_U_iso_or_equiv Fe1 0.60167 0.23175 0.31330 0.00700 Fe2 0.88696 0.95511 0.87003 0.00710 P1 0.79641 0.03494 0.14807 0.00700 P2 0.79230 0.18304 0.63129 0.00700 O1 0.78140 0.04060 0.69860 0.01090 O2 0.68770 0.13090 0.18330 0.01220 O3 0.71350 0.39340 0.28460 0.01100 O4 0.76230 0.01840 -0.01210 0.01010 O5 0.05490 -0.09310 0.80120 0.01050 O6 0.73750 0.16880 0.47510 0.01210 O7 0.50070 0.35870 0.44030 0.00870 O8 0.44510 0.27180 0.15780 0.01260 O9 0.79520 0.78400 0.80450 0.01240 O10 0.49410 0.05340 0.34430 0.02030 O11 0.68090 0.85320 0.46540 0.02530 N 0.51030 0.18940 0.89690 0.02100 H1 0.60100 0.14600 -0.09400 0.05000 H2 0.50200 0.26900 -0.16800 0.05000 H3 0.43500 0.12500 -0.14100 0.06000 H4 0.50000 0.22400 -0.01100 0.06000 H5 0.54100 -0.01900 0.38600 0.04000 H6 0.40400 0.03300 0.32300 0.05000 H7 0.73800 -0.10200 0.53300 0.04000 H8 0.71900 -0.15400 0.39200 0.07000 H9 0.43500 0.30300 0.46100 0.07000 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 Fe1 0.00690 0.00750 0.00640 0.00070 0.00080 -0.00020 Fe2 0.00730 0.00780 0.00610 -0.00030 0.00110 -0.00030 P1 0.00710 0.00710 0.00720 0.00060 0.00220 -0.00060 P2 0.00740 0.00640 0.00640 -0.00030 -0.00020 0.00030 O1 0.01230 0.00780 0.01070 -0.00100 -0.00150 0.00250 O2 0.01240 0.01380 0.01100 0.00460 0.00360 -0.00230 O3 0.01320 0.00780 0.01330 -0.00040 0.00600 -0.00130 O4 0.00960 0.01350 0.00680 0.00210 0.00130 -0.00130 O5 0.00970 0.01180 0.01010 -0.00190 0.00250 -0.00320 O6 0.01420 0.01270 0.00740 0.00220 -0.00180 0.00040 O7 0.00880 0.00880 0.00840 -0.00090 0.00200 -0.00030 O8 0.00880 0.01790 0.00980 0.00440 -0.00060 -0.00150 O9 0.01710 0.01000 0.01040 -0.00550 0.00340 -0.00110 O10 0.01180 0.01840 0.02900 -0.00340 0.00160 0.00710 O11 0.03300 0.02200 0.02300 -0.00340 0.00980 -0.00660 N 0.02000 0.02700 0.01600 0.00130 0.00300 0.00480