#------------------------------------------------------------------------------ #$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $ #$Revision: 903 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9010071.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_9010071 loop_ _publ_author_name 'Camara, F.' 'Oberti, R.' 'Chopin, C.' 'Medenbach, O.' _publ_section_title ; The arrojadite enigma: I. A new formula and a new model for the arrojadite structure Sample: Branchville, Connecticut, USA ; _journal_name_full 'American Mineralogist' _journal_page_first 1249 _journal_page_last 1259 _journal_volume 91 _journal_year 2006 _chemical_formula_sum 'Al Ba0.01 Ca0.51 F0.03 Fe3.8 H1.97 K0.5 Li0.3 Mn9.7 Na4.92 O50 P12 Pb0.01 Sr0.05' _chemical_name_mineral Dickinsonite-(KMnNa) _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 105.616 _cell_angle_gamma 90 _cell_length_a 16.6900 _cell_length_b 10.1013 _cell_length_c 24.8752 _cell_volume 4038.927 _[local]_cod_data_source_file 04190.cif _[local]_cod_data_source_block global _[local]_cod_chemical_formula_sum_orig 'K.5 Na4.92 Ca.51 Sr.05 Pb.01 Ba.01 Mn9.7 Fe3.8 Li.3 Al P12 O50 F.03 H1.97' loop_ _symmetry_equiv_pos_as_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 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 KA1 0.00420 0.51020 -0.23990 0.25000 0.06459 NaA1 0.00420 0.51020 -0.23990 0.25000 0.06459 KA1x -0.05560 0.49310 -0.30340 0.25000 0.04559 NaA1x -0.05560 0.49310 -0.30340 0.25000 0.04559 Na2 0.13330 0.51140 0.12060 1.00000 0.06333 Na1 -0.00300 0.00140 0.00180 1.00000 0.03014 Ca -0.23370 0.21760 0.01930 0.51000 0.01418 Na -0.23370 0.21760 0.01930 0.42000 0.01418 Sr -0.23370 0.21760 0.01930 0.05000 0.01418 Pb -0.23370 0.21760 0.01930 0.01000 0.01418 Ba -0.23370 0.21760 0.01930 0.01000 0.01418 NaB2 -0.12540 0.48860 -0.11950 0.20000 0.02482 MnB1 -0.29320 0.55810 -0.04200 0.60000 0.04028 FeB1 -0.29320 0.55810 -0.04200 0.20000 0.04028 NaB1 -0.29320 0.55810 -0.04200 0.20000 0.04028 NaA2 -0.02130 0.18020 0.23190 0.50000 0.03800 NaA2x* -0.00500 0.13000 0.26000 0.50000 0.05066 Na3 -0.51700 0.67990 -0.26400 0.30000 0.02533 Na3x -0.48300 0.65200 -0.22600 0.30000 0.07599 MnM1 -0.22910 0.88260 0.02180 0.70000 0.00925 LiM1 -0.22910 0.88260 0.02180 0.30000 0.00925 MnM2a -0.29600 0.49210 -0.22740 0.70000 0.01621 FeM2a -0.29600 0.49210 -0.22740 0.30000 0.01621 MnM2b 0.28390 0.50290 0.23380 0.70000 0.01393 FeM2b 0.28390 0.50290 0.23380 0.30000 0.01393 MnM3a -0.11100 -0.01300 -0.13810 0.70000 0.00950 FeM3a -0.11100 -0.01300 -0.13810 0.30000 0.00950 MnM3b 0.10240 1.01050 0.14090 0.70000 0.01051 FeM3b 0.10240 1.01050 0.14090 0.30000 0.01051 MnM4a -0.02240 0.25030 0.09840 0.70000 0.01102 FeM4a -0.02240 0.25030 0.09840 0.30000 0.01102 MnM4b 0.02070 0.75290 -0.09410 0.70000 0.01229 FeM4b 0.02070 0.75290 -0.09410 0.30000 0.01229 MnM5a 0.02970 0.25140 -0.09690 0.70000 0.00925 FeM5a 0.02970 0.25140 -0.09690 0.30000 0.00925 MnM5b -0.03710 0.73950 0.10060 0.70000 0.01317 FeM5b -0.03710 0.73950 0.10060 0.30000 0.01317 MnM6a -0.20960 0.69480 0.14980 0.70000 0.01153 FeM6a -0.20960 0.69480 0.14980 0.30000 0.01153 MnM6b -0.29640 0.80120 -0.14630 0.70000 0.01507 FeM6b -0.29640 0.80120 -0.14630 0.30000 0.01507 MnM7a -0.28320 0.21080 -0.15250 0.70000 0.01140 FeM7a -0.28320 0.21080 -0.15250 0.30000 0.01140 MnM7b -0.22600 0.70130 -0.34030 0.70000 0.01494 FeM7b -0.22600 0.70130 -0.34030 0.30000 0.01494 Al -0.00430 0.49830 0.00170 1.00000 0.00684 P1 -0.11960 1.00720 0.13300 1.00000 0.00811 P1x -0.41750 0.50170 -0.15910 1.00000 0.01608 P2a -0.13370 0.46210 0.07720 1.00000 0.00975 P2b 0.12450 0.52980 -0.07530 1.00000 0.00836 P3a -0.12780 0.74780 -0.03630 1.00000 0.00811 P3b -0.37960 0.74720 0.03950 1.00000 0.00912 P4a -0.10720 0.23480 -0.04490 1.00000 0.00849 P4b 0.09980 0.76540 0.04860 1.00000 0.00925 P5a 0.12810 0.72070 0.21400 1.00000 0.01039 P5b -0.13210 0.27950 -0.20910 1.00000 0.00925 P6a 0.14320 0.29420 0.20730 1.00000 0.01127 P6b -0.14750 0.70430 -0.20180 1.00000 0.01127 O1a -0.47810 0.43840 -0.12970 1.00000 0.01786 O1b -0.03260 0.06080 0.13360 1.00000 0.01507 O2a -0.39050 0.63750 -0.13220 1.00000 0.01368 O2b -0.11360 0.85580 0.14130 1.00000 0.01634 O3 0.35290 0.57490 0.18020 1.00000 0.01836 O4 -0.18320 1.03770 0.07750 1.00000 0.01608 O3x -0.46010 0.51350 -0.22140 1.00000 0.06713 O4x -0.34020 0.41990 -0.15490 1.00000 0.05573 O5a -0.05370 0.44350 0.05780 1.00000 0.01089 O5b 0.04650 0.55230 -0.05380 1.00000 0.01241 O6a -0.12620 0.59380 0.10780 1.00000 0.01456 O6b 0.11590 0.39900 -0.10660 1.00000 0.01355 O7a -0.13090 0.34140 0.11620 1.00000 0.01494 O7b -0.37690 0.14940 -0.11370 1.00000 0.01305 O8a -0.21280 0.45030 0.02980 1.00000 0.02014 O8b -0.29550 1.03190 -0.02780 1.00000 0.01646 O9a -0.08290 0.83410 -0.06940 1.00000 0.01368 O9b -0.41900 0.66360 0.07710 1.00000 0.01368 O10a -0.09840 0.60450 -0.03520 1.00000 0.01343 O10b 0.08960 0.39050 0.03740 1.00000 0.01241 O11a -0.11020 0.80630 0.02320 1.00000 0.01608 O11b -0.39870 0.68540 -0.01790 1.00000 0.01444 O12a -0.22280 0.75420 -0.06000 1.00000 0.01532 O12b -0.28410 0.75140 0.06450 1.00000 0.01381 O13a -0.05280 0.35760 -0.04650 1.00000 0.01026 O13b 0.04400 0.64160 0.04910 1.00000 0.01089 O14a -0.07070 0.13160 -0.07710 1.00000 0.01368 O14b 0.06150 0.86970 0.07940 1.00000 0.01279 O15a -0.09700 0.18780 0.01490 1.00000 0.01456 O15b 0.09880 0.81190 -0.00970 1.00000 0.01697 O16a -0.19880 0.26290 -0.07090 1.00000 0.01634 O16b 0.18950 0.73240 0.08080 1.00000 0.01811 O17a 0.04440 0.68250 0.17450 1.00000 0.01722 O17b -0.05040 0.32230 -0.16780 1.00000 0.01684 O18a 0.12860 0.31770 -0.22710 1.00000 0.01887 O18b -0.13300 0.32640 -0.26750 1.00000 0.01469 O19a 0.14270 0.87050 0.20970 1.00000 0.02267 O19b -0.13900 0.12710 -0.20810 1.00000 0.01710 O20a 0.19840 0.65130 0.19600 1.00000 0.01634 O20b -0.20490 0.34170 -0.19010 1.00000 0.01456 O21a 0.05840 0.33620 0.17060 1.00000 0.02292 O21b -0.06370 0.66220 -0.16280 1.00000 0.01621 O22a 0.15790 0.64860 -0.23460 1.00000 0.03166 O22b -0.15280 0.65280 -0.25990 1.00000 0.03293 O23a 0.14760 0.14160 0.20880 1.00000 0.01558 O23b -0.15380 0.85620 -0.20350 1.00000 0.01507 O24a 0.21290 0.34610 0.18200 1.00000 0.02014 O24b -0.21920 0.64850 -0.17980 1.00000 0.02052 OW1 -0.23560 1.00060 -0.13370 0.97000 0.01532 FW1 -0.23560 1.00060 -0.13370 0.03000 0.01532 OW2 -0.27210 0.50080 0.13580 1.00000 0.01203 HW1 -0.22800 0.98600 -0.10000 0.97000 0.01520 HW2 -0.27300 0.47900 0.09400 1.00000 0.01520 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 KA1 0.03927 0.05273 0.12212 0.01152 0.06048 0.01716 NaA1 0.03927 0.05273 0.12212 0.01152 0.06048 0.01716 KA1x 0.04712 0.04962 0.02908 -0.01316 -0.00780 -0.00490 NaA1x 0.04712 0.04962 0.02908 -0.01316 -0.00780 -0.00490 Na2 0.11257 0.02119 0.02617 0.00823 -0.03316 -0.00368 Na1 0.03534 0.01861 0.02617 0.00494 -0.00975 0.00123 Ca 0.01309 0.01499 0.01745 -0.00494 0.00780 -0.00490 Na 0.01309 0.01499 0.01745 -0.00494 0.00780 -0.00490 Sr 0.01309 0.01499 0.01745 -0.00494 0.00780 -0.00490 Pb 0.01309 0.01499 0.01745 -0.00494 0.00780 -0.00490 Ba 0.01309 0.01499 0.01745 -0.00494 0.00780 -0.00490 NaB2 0.03796 0.01706 0.01454 0.00576 -0.00390 0.00000 MnB1 0.02356 0.05169 0.04361 0.01316 0.00585 0.02452 FeB1 0.02356 0.05169 0.04361 0.01316 0.00585 0.02452 NaB1 0.02356 0.05169 0.04361 0.01316 0.00585 0.02452 MnM1 0.00524 0.01086 0.01163 0.00082 0.00390 0.00123 LiM1 0.00524 0.01086 0.01163 0.00082 0.00390 0.00123 MnM2a 0.02225 0.01086 0.01163 0.00082 -0.00195 -0.00123 FeM2a 0.02225 0.01086 0.01163 0.00082 -0.00195 -0.00123 MnM2b 0.01309 0.01447 0.01163 0.00082 0.00000 -0.00123 FeM2b 0.01309 0.01447 0.01163 0.00082 0.00000 -0.00123 MnM3a 0.00916 0.00982 0.00872 0.00000 0.00195 -0.00123 FeM3a 0.00916 0.00982 0.00872 0.00000 0.00195 -0.00123 MnM3b 0.00916 0.01086 0.01163 0.00000 0.00000 0.00000 FeM3b 0.00916 0.01086 0.01163 0.00000 0.00000 0.00000 MnM4a 0.00785 0.01137 0.01163 0.00165 0.00195 0.00123 FeM4a 0.00785 0.01137 0.01163 0.00165 0.00195 0.00123 MnM4b 0.01047 0.01344 0.01454 0.00165 0.00390 0.00123 FeM4b 0.01047 0.01344 0.01454 0.00165 0.00390 0.00123 MnM5a 0.00654 0.01189 0.00872 0.00000 0.00000 0.00000 FeM5a 0.00654 0.01189 0.00872 0.00000 0.00000 0.00000 MnM5b 0.00916 0.01758 0.01163 0.00000 0.00195 0.00123 FeM5b 0.00916 0.01758 0.01163 0.00000 0.00195 0.00123 MnM6a 0.01047 0.01499 0.00872 0.00000 0.00195 0.00000 FeM6a 0.01047 0.01499 0.00872 0.00000 0.00195 0.00000 MnM6b 0.01571 0.01809 0.01163 0.00165 0.00195 -0.00123 FeM6b 0.01571 0.01809 0.01163 0.00165 0.00195 -0.00123 MnM7a 0.00916 0.01396 0.01163 -0.00165 0.00195 0.00123 FeM7a 0.00916 0.01396 0.01163 -0.00165 0.00195 0.00123 MnM7b 0.01309 0.02068 0.00872 0.00494 0.00195 -0.00123 FeM7b 0.01309 0.02068 0.00872 0.00494 0.00195 -0.00123 Al 0.00524 0.00879 0.00582 0.00000 0.00195 0.00000 P1 0.00654 0.01034 0.00872 -0.00165 0.00195 -0.00123 P1x 0.01832 0.01447 0.02035 -0.00411 0.01171 -0.00245 P2a 0.00785 0.01086 0.01163 -0.00082 0.00390 0.00000 P2b 0.00524 0.01086 0.00872 0.00082 0.00195 0.00000 P3a 0.00654 0.01034 0.00872 0.00000 0.00195 0.00000 P3b 0.00654 0.01034 0.00872 0.00000 0.00195 0.00123 P4a 0.00654 0.00930 0.00872 -0.00082 0.00000 0.00000 P4b 0.00785 0.01034 0.00872 0.00000 0.00195 -0.00123 P5a 0.00916 0.01189 0.00872 0.00000 0.00000 0.00123 P5b 0.00916 0.00879 0.00872 0.00082 0.00000 0.00000 P6a 0.01047 0.01137 0.00872 0.00165 -0.00195 -0.00123 P6b 0.01309 0.00930 0.00872 0.00165 -0.00195 -0.00123 O1a 0.01047 0.01447 0.03198 0.00000 0.01171 0.00368 O1b 0.01178 0.01551 0.01745 -0.00082 0.00390 0.00245 O2a 0.01309 0.01396 0.01454 -0.00165 0.00780 -0.00490 O2b 0.01963 0.01034 0.02035 -0.00411 0.00780 0.00123 O3 0.01963 0.02171 0.01745 -0.00576 0.00975 -0.00858 O4 0.01178 0.01602 0.01745 0.00000 -0.00195 0.00000 O3x 0.09162 0.08994 0.01454 -0.05593 0.01171 -0.01103 O4x 0.04450 0.01706 0.13084 0.00823 0.06438 0.00245 O5a 0.00916 0.01137 0.01454 -0.00165 0.00585 -0.00123 O5b 0.01047 0.01602 0.01163 0.00165 0.00585 0.00000 O6a 0.01178 0.01292 0.02326 -0.00165 0.01366 -0.00123 O6b 0.01309 0.00982 0.02035 -0.00082 0.00585 -0.00368 O7a 0.01178 0.01602 0.01745 0.00329 0.00585 0.00490 O7b 0.01047 0.01344 0.01745 0.00165 0.00780 0.00490 O8a 0.00654 0.03618 0.01454 0.00000 -0.00195 0.00245 O8b 0.01047 0.02171 0.01454 -0.00082 0.00000 0.00000 O9a 0.00916 0.01654 0.01745 0.00247 0.00390 0.00123 O9b 0.01440 0.01551 0.01454 0.00082 0.00585 0.00613 O10a 0.01047 0.01447 0.01454 0.00082 0.00195 0.00000 O10b 0.01047 0.01034 0.01454 0.00247 0.00195 0.00123 O11a 0.01440 0.01913 0.01454 0.00576 0.00585 0.00000 O11b 0.01571 0.01913 0.00582 0.00411 0.00000 -0.00245 O12a 0.00916 0.01809 0.01745 -0.00165 0.00000 0.00000 O12b 0.00393 0.01861 0.01745 0.00247 0.00195 0.00613 O13a 0.00916 0.01086 0.01163 -0.00411 0.00195 0.00123 O13b 0.01047 0.00930 0.01454 -0.00082 0.00390 -0.00123 O14a 0.01178 0.01344 0.01454 0.00082 0.00390 -0.00490 O14b 0.01178 0.01137 0.01454 -0.00082 0.00390 -0.00245 O15a 0.01832 0.01447 0.01163 -0.00329 0.00585 0.00123 O15b 0.02225 0.01964 0.00872 -0.00905 0.00390 0.00000 O16a 0.00785 0.02326 0.01454 0.00082 -0.00195 -0.00368 O16b 0.00785 0.01964 0.02326 0.00247 -0.00390 -0.00245 O17a 0.01309 0.02223 0.01163 -0.00082 -0.00195 0.00123 O17b 0.00916 0.02378 0.01454 -0.00165 -0.00195 0.00123 O18a 0.02094 0.02223 0.01745 0.00165 0.00975 -0.00123 O18b 0.01440 0.02068 0.00582 -0.00329 -0.00195 0.00123 O19a 0.03141 0.01447 0.01745 -0.00165 -0.00390 0.00245 O19b 0.02094 0.01034 0.01454 -0.00165 -0.00195 0.00000 O20a 0.01047 0.02119 0.01745 0.00411 0.00585 0.00000 O20b 0.01178 0.01706 0.01454 -0.00082 0.00585 0.00000 O21a 0.01571 0.02585 0.02035 0.00905 -0.00780 -0.00490 O21b 0.01309 0.01809 0.01454 0.00329 -0.00195 -0.00245 O22a 0.04058 0.03774 0.00872 -0.02221 -0.00780 0.00858 O22b 0.05105 0.02791 0.01163 0.02385 -0.00585 -0.00858 O23a 0.01702 0.01189 0.01454 0.00000 0.00000 -0.00123 O23b 0.01832 0.01034 0.01454 0.00082 0.00000 0.00123 O24a 0.02094 0.01654 0.02326 -0.00411 0.00390 0.00123 O24b 0.01178 0.01551 0.03198 -0.00411 0.00195 0.00368 OW1 0.01440 0.01758 0.01454 0.00000 0.00585 0.00123 FW1 0.01440 0.01758 0.01454 0.00000 0.00585 0.00123 OW2 0.00785 0.01551 0.01163 0.00082 0.00195 0.00000