#------------------------------------------------------------------------------ #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ #$Revision: 86000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015722.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9015722 loop_ _publ_author_name 'Steele, I. M.' _publ_section_title ; Arrojadite: variations in space group and composition based on four new refinements Sample: arro135C ; _journal_name_full 'General Meeting of the International Mineralogical Association' _journal_page_first MO2 _journal_page_last 117 _journal_volume 18 _journal_year 2002 _chemical_compound_source 'Chandler Mills quarry, Newport, New Hampshire, USA' _chemical_formula_sum 'Al Ca0.84 F2 Fe10.52 K0.83 Mg3.48 Na3.106 O48 P11.74 Pb0.17 Sr0.16' _chemical_name_mineral Fluorarrojadite-(KFe) _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 105.78 _cell_angle_gamma 90.00 _cell_length_a 16.459 _cell_length_b 10.018 _cell_length_c 24.597 _cell_volume 3902.860 _database_code_amcsd 0012656 _exptl_crystal_density_diffrn 3.498 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_chemical_formula_sum_orig 'Al (Pb.17 K.83) Sr.16 Ca.84 Na3.106 (Fe10.52 Mg3.48) O48 F2 P11.74' _cod_database_code 9015722 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_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 Al 0.01190 0.00820 0.01120 -0.00080 0.00360 0.00030 Pb 0.02130 0.03210 0.05310 0.00000 0.01900 0.00000 K 0.02130 0.03210 0.05310 0.00000 0.01900 0.00000 Sr 0.03070 0.02740 0.03900 0.01360 0.02300 0.01610 Ca 0.03070 0.02740 0.03900 0.01360 0.02300 0.01610 Na 0.01210 0.14600 0.02100 0.00000 0.01300 0.00000 Na2 0.09500 0.01540 0.02200 -0.01010 -0.02300 0.00220 Na3 0.03900 0.01200 0.03200 -0.00400 -0.00800 -0.00010 Fe1 0.02330 0.03470 0.04490 -0.01450 0.01850 -0.02480 Mg1 0.02330 0.03470 0.04490 -0.01450 0.01850 -0.02480 Fe2 0.01860 0.01170 0.01460 0.00000 0.00230 0.00000 Mg2 0.01860 0.01170 0.01460 0.00000 0.00230 0.00000 Fe3 0.01560 0.00980 0.01300 -0.00010 0.00240 0.00110 Mg3 0.01560 0.00980 0.01300 -0.00010 0.00240 0.00110 Fe4 0.01600 0.01050 0.01590 -0.00170 0.00490 -0.00120 Mg4 0.01600 0.01050 0.01590 -0.00170 0.00490 -0.00120 Fe5 0.01250 0.01310 0.01400 -0.00050 0.00350 -0.00030 Mg5 0.01250 0.01310 0.01400 -0.00050 0.00350 -0.00030 Fe6 0.01710 0.01700 0.01170 -0.00260 0.00280 0.00040 Mg6 0.01710 0.01700 0.01170 -0.00260 0.00280 0.00040 Fe7 0.01690 0.02350 0.01460 0.00630 0.00400 -0.00140 Mg7 0.01690 0.02350 0.01460 0.00630 0.00400 -0.00140 O1 0.05300 0.05700 0.06800 -0.01000 0.00600 -0.01700 O2 0.02100 0.01400 0.02400 0.00230 0.01080 0.00210 O3 0.01900 0.01400 0.02200 0.00020 0.01030 -0.00160 O4 0.04800 0.02100 0.05000 0.00800 0.03700 0.01200 O5 0.01800 0.01500 0.02300 -0.00160 0.01090 -0.00620 O6 0.02200 0.01300 0.02900 -0.00100 0.01200 0.00040 O7 0.01700 0.03700 0.02000 -0.00100 0.00100 -0.00500 O8 0.01300 0.01300 0.01500 0.00030 0.00600 -0.00030 O9 0.02100 0.01200 0.01900 -0.00100 0.01020 -0.00320 O10 0.01400 0.01100 0.01900 -0.00170 0.00360 0.00040 O11 0.02600 0.01800 0.01300 -0.00590 0.00480 -0.00010 O12 0.01300 0.01700 0.02600 0.00130 0.00370 -0.00390 O13 0.02800 0.01400 0.01400 0.00290 0.00550 -0.00030 O14 0.01900 0.01200 0.01800 -0.00010 0.00740 0.00230 O15 0.01400 0.01700 0.02600 -0.00200 -0.00130 0.00180 O16 0.01600 0.01000 0.01600 0.00130 0.00510 -0.00010 O17 0.03500 0.00900 0.02000 0.00100 -0.00400 -0.00010 O18 0.01900 0.01600 0.01900 0.00090 0.00040 0.00000 O19 0.01800 0.02100 0.01900 -0.00210 0.00570 0.00220 O20 0.02900 0.01900 0.01600 0.00300 0.00400 -0.00010 O21 0.04100 0.02400 0.01700 0.01300 -0.00200 -0.00700 O22 0.02900 0.00900 0.01900 0.00170 0.00000 -0.00070 O23 0.02200 0.01700 0.01900 0.00400 -0.00100 -0.00250 O24 0.01900 0.01900 0.02800 -0.00320 0.00200 0.00600 F 0.02400 0.03500 0.03600 0.00150 0.01000 0.00500 P1A 0.02880 0.01110 0.04500 0.00340 0.02630 0.00570 P2 0.01280 0.01140 0.01430 -0.00070 0.00440 -0.00160 P3 0.01220 0.00890 0.01350 -0.00140 0.00370 -0.00120 P4 0.01410 0.00880 0.01270 0.00030 0.00340 0.00130 P5 0.01470 0.00900 0.01380 0.00050 0.00280 0.00040 P6 0.01650 0.01030 0.01430 0.00050 0.00110 -0.00010 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 Al 0.50000 0.00000 0.50000 1.00000 0.01030 Pb 0.50000 0.00372 0.25000 0.17000 0.03380 K 0.50000 0.00372 0.25000 0.83000 0.03380 Sr 0.23219 0.22020 0.48476 0.08000 0.02970 Ca 0.23219 0.22020 0.48476 0.42000 0.02970 Na 0.00000 0.04700 0.25000 0.21000 0.05800 Na2 0.36760 0.01630 0.37937 0.95800 0.05150 Na3 0.50000 0.50000 0.50000 0.98000 0.03100 Fe1 0.72100 0.39360 0.47464 0.34000 0.03250 Mg1 0.72100 0.39360 0.47464 0.66000 0.03250 Fe2 0.21185 0.01091 0.26734 0.91000 0.01540 Mg2 0.21185 0.01091 0.26734 0.09000 0.01540 Fe3 0.39353 0.51496 0.36022 0.42000 0.01310 Mg3 0.39353 0.51496 0.36022 0.58000 0.01310 Fe4 0.47781 0.24978 0.59697 0.89000 0.01400 Mg4 0.47781 0.24978 0.59697 0.11000 0.01400 Fe5 0.53393 0.24390 0.40016 0.96000 0.01320 Mg5 0.53393 0.24390 0.40016 0.04000 0.01320 Fe6 0.79560 0.29890 0.64802 0.88000 0.01550 Mg6 0.79560 0.29890 0.64802 0.12000 0.01550 Fe7 0.21852 0.29257 0.34338 0.86000 0.01840 Mg7 0.21852 0.29257 0.34338 0.14000 0.01840 O1 0.18090 0.04180 0.42320 1.00000 0.06100 O2 0.11190 -0.13980 0.36280 1.00000 0.01900 O3 0.02500 0.06250 0.36750 1.00000 0.01750 O4 0.14650 0.08010 0.32380 1.00000 0.03530 O5 0.37040 0.15650 0.61400 1.00000 0.01780 O6 0.37960 -0.09690 0.60920 1.00000 0.02030 O7 0.28900 0.03640 0.52770 1.00000 0.02580 O8 0.44930 0.05560 0.55528 1.00000 0.01330 O9 0.58480 0.33340 0.57590 1.00000 0.01660 O10 0.59470 0.10420 0.53653 1.00000 0.01440 O11 0.60810 0.31090 0.48000 1.00000 0.01900 O12 0.72270 0.24660 0.56390 1.00000 0.01920 O13 0.40360 0.31430 0.51190 1.00000 0.01910 O14 0.43450 0.37190 0.41980 1.00000 0.01630 O15 0.30570 0.23470 0.42230 1.00000 0.01990 O16 0.45380 0.14310 0.45174 1.00000 0.01390 O17 0.36530 0.37960 0.29010 1.00000 0.02360 O18 0.45180 0.17520 0.32890 1.00000 0.01910 O19 0.29460 0.16680 0.30580 1.00000 0.01920 O20 0.36850 0.17580 0.22890 1.00000 0.02150 O21 0.14840 0.35150 0.26470 1.00000 0.02940 O22 0.14800 0.14590 0.20540 1.00000 0.02040 O23 0.05770 0.34420 0.16610 1.00000 0.02040 O24 0.21550 0.35720 0.18460 1.00000 0.02280 F 0.26970 0.49880 0.36050 1.00000 0.03160 P1A 0.11319 0.00910 0.36621 0.78300 0.02520 P1B 0.07780 -0.00380 0.33290 0.08700 0.00300 P2 0.36949 0.03287 0.57610 1.00000 0.01270 P3 0.62628 0.24833 0.53920 1.00000 0.01150 P4 0.39727 0.26758 0.45204 1.00000 0.01190 P5 0.37045 0.22589 0.28776 1.00000 0.01270 P6 0.14201 0.29888 0.20572 1.00000 0.01430