#------------------------------------------------------------------------------ #$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $ #$Revision: 283911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010071.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_paper_doi 10.2138/am.2006.2189 _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_formula_units_Z 4 _cell_length_a 16.6900 _cell_length_b 10.1013 _cell_length_c 24.8752 _cell_volume 4038.926 _database_code_amcsd 0004192 _exptl_crystal_density_diffrn 3.468 _cod_original_cell_volume 4038.927 _cod_original_formula_sum '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' _cod_database_code 9010071 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 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 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 _atom_site_type_symbol _atom_site_attached_hydrogens KA1 0.00420 0.51020 -0.23990 0.25000 0.06459 K 0 NaA1 0.00420 0.51020 -0.23990 0.25000 0.06459 Na 0 KA1x -0.05560 0.49310 -0.30340 0.25000 0.04559 K 0 NaA1x -0.05560 0.49310 -0.30340 0.25000 0.04559 Na 0 Na2 0.13330 0.51140 0.12060 1.00000 0.06333 Na 0 Na1 -0.00300 0.00140 0.00180 1.00000 0.03014 Na 0 Ca -0.23370 0.21760 0.01930 0.51000 0.01418 Ca 0 Na -0.23370 0.21760 0.01930 0.42000 0.01418 Na 0 Sr -0.23370 0.21760 0.01930 0.05000 0.01418 Sr 0 Pb -0.23370 0.21760 0.01930 0.01000 0.01418 Pb 0 Ba -0.23370 0.21760 0.01930 0.01000 0.01418 Ba 0 NaB2 -0.12540 0.48860 -0.11950 0.20000 0.02482 Na 0 MnB1 -0.29320 0.55810 -0.04200 0.60000 0.04028 Mn 0 FeB1 -0.29320 0.55810 -0.04200 0.20000 0.04028 Fe 0 NaB1 -0.29320 0.55810 -0.04200 0.20000 0.04028 Na 0 NaA2 -0.02130 0.18020 0.23190 0.50000 0.03800 Na 0 NaA2x* -0.00500 0.13000 0.26000 0.50000 0.05066 Na 0 Na3 -0.51700 0.67990 -0.26400 0.30000 0.02533 Na 0 Na3x -0.48300 0.65200 -0.22600 0.30000 0.07599 Na 0 MnM1 -0.22910 0.88260 0.02180 0.70000 0.00925 Mn 0 LiM1 -0.22910 0.88260 0.02180 0.30000 0.00925 Li 0 MnM2a -0.29600 0.49210 -0.22740 0.70000 0.01621 Mn 0 FeM2a -0.29600 0.49210 -0.22740 0.30000 0.01621 Fe 0 MnM2b 0.28390 0.50290 0.23380 0.70000 0.01393 Mn 0 FeM2b 0.28390 0.50290 0.23380 0.30000 0.01393 Fe 0 MnM3a -0.11100 -0.01300 -0.13810 0.70000 0.00950 Mn 0 FeM3a -0.11100 -0.01300 -0.13810 0.30000 0.00950 Fe 0 MnM3b 0.10240 1.01050 0.14090 0.70000 0.01051 Mn 0 FeM3b 0.10240 1.01050 0.14090 0.30000 0.01051 Fe 0 MnM4a -0.02240 0.25030 0.09840 0.70000 0.01102 Mn 0 FeM4a -0.02240 0.25030 0.09840 0.30000 0.01102 Fe 0 MnM4b 0.02070 0.75290 -0.09410 0.70000 0.01229 Mn 0 FeM4b 0.02070 0.75290 -0.09410 0.30000 0.01229 Fe 0 MnM5a 0.02970 0.25140 -0.09690 0.70000 0.00925 Mn 0 FeM5a 0.02970 0.25140 -0.09690 0.30000 0.00925 Fe 0 MnM5b -0.03710 0.73950 0.10060 0.70000 0.01317 Mn 0 FeM5b -0.03710 0.73950 0.10060 0.30000 0.01317 Fe 0 MnM6a -0.20960 0.69480 0.14980 0.70000 0.01153 Mn 0 FeM6a -0.20960 0.69480 0.14980 0.30000 0.01153 Fe 0 MnM6b -0.29640 0.80120 -0.14630 0.70000 0.01507 Mn 0 FeM6b -0.29640 0.80120 -0.14630 0.30000 0.01507 Fe 0 MnM7a -0.28320 0.21080 -0.15250 0.70000 0.01140 Mn 0 FeM7a -0.28320 0.21080 -0.15250 0.30000 0.01140 Fe 0 MnM7b -0.22600 0.70130 -0.34030 0.70000 0.01494 Mn 0 FeM7b -0.22600 0.70130 -0.34030 0.30000 0.01494 Fe 0 Al -0.00430 0.49830 0.00170 1.00000 0.00684 Al 0 P1 -0.11960 1.00720 0.13300 1.00000 0.00811 P 0 P1x -0.41750 0.50170 -0.15910 1.00000 0.01608 P 0 P2a -0.13370 0.46210 0.07720 1.00000 0.00975 P 0 P2b 0.12450 0.52980 -0.07530 1.00000 0.00836 P 0 P3a -0.12780 0.74780 -0.03630 1.00000 0.00811 P 0 P3b -0.37960 0.74720 0.03950 1.00000 0.00912 P 0 P4a -0.10720 0.23480 -0.04490 1.00000 0.00849 P 0 P4b 0.09980 0.76540 0.04860 1.00000 0.00925 P 0 P5a 0.12810 0.72070 0.21400 1.00000 0.01039 P 0 P5b -0.13210 0.27950 -0.20910 1.00000 0.00925 P 0 P6a 0.14320 0.29420 0.20730 1.00000 0.01127 P 0 P6b -0.14750 0.70430 -0.20180 1.00000 0.01127 P 0 O1a -0.47810 0.43840 -0.12970 1.00000 0.01786 O 0 O1b -0.03260 0.06080 0.13360 1.00000 0.01507 O 0 O2a -0.39050 0.63750 -0.13220 1.00000 0.01368 O 0 O2b -0.11360 0.85580 0.14130 1.00000 0.01634 O 0 O3 0.35290 0.57490 0.18020 1.00000 0.01836 O 0 O4 -0.18320 1.03770 0.07750 1.00000 0.01608 O 0 O3x -0.46010 0.51350 -0.22140 1.00000 0.06713 O 0 O4x -0.34020 0.41990 -0.15490 1.00000 0.05573 O 0 O5a -0.05370 0.44350 0.05780 1.00000 0.01089 O 0 O5b 0.04650 0.55230 -0.05380 1.00000 0.01241 O 0 O6a -0.12620 0.59380 0.10780 1.00000 0.01456 O 0 O6b 0.11590 0.39900 -0.10660 1.00000 0.01355 O 0 O7a -0.13090 0.34140 0.11620 1.00000 0.01494 O 0 O7b -0.37690 0.14940 -0.11370 1.00000 0.01305 O 0 O8a -0.21280 0.45030 0.02980 1.00000 0.02014 O 0 O8b -0.29550 1.03190 -0.02780 1.00000 0.01646 O 0 O9a -0.08290 0.83410 -0.06940 1.00000 0.01368 O 0 O9b -0.41900 0.66360 0.07710 1.00000 0.01368 O 0 O10a -0.09840 0.60450 -0.03520 1.00000 0.01343 O 0 O10b 0.08960 0.39050 0.03740 1.00000 0.01241 O 0 O11a -0.11020 0.80630 0.02320 1.00000 0.01608 O 0 O11b -0.39870 0.68540 -0.01790 1.00000 0.01444 O 0 O12a -0.22280 0.75420 -0.06000 1.00000 0.01532 O 0 O12b -0.28410 0.75140 0.06450 1.00000 0.01381 O 0 O13a -0.05280 0.35760 -0.04650 1.00000 0.01026 O 0 O13b 0.04400 0.64160 0.04910 1.00000 0.01089 O 0 O14a -0.07070 0.13160 -0.07710 1.00000 0.01368 O 0 O14b 0.06150 0.86970 0.07940 1.00000 0.01279 O 0 O15a -0.09700 0.18780 0.01490 1.00000 0.01456 O 0 O15b 0.09880 0.81190 -0.00970 1.00000 0.01697 O 0 O16a -0.19880 0.26290 -0.07090 1.00000 0.01634 O 0 O16b 0.18950 0.73240 0.08080 1.00000 0.01811 O 0 O17a 0.04440 0.68250 0.17450 1.00000 0.01722 O 0 O17b -0.05040 0.32230 -0.16780 1.00000 0.01684 O 0 O18a 0.12860 0.31770 -0.22710 1.00000 0.01887 O 0 O18b -0.13300 0.32640 -0.26750 1.00000 0.01469 O 0 O19a 0.14270 0.87050 0.20970 1.00000 0.02267 O 0 O19b -0.13900 0.12710 -0.20810 1.00000 0.01710 O 0 O20a 0.19840 0.65130 0.19600 1.00000 0.01634 O 0 O20b -0.20490 0.34170 -0.19010 1.00000 0.01456 O 0 O21a 0.05840 0.33620 0.17060 1.00000 0.02292 O 0 O21b -0.06370 0.66220 -0.16280 1.00000 0.01621 O 0 O22a 0.15790 0.64860 -0.23460 1.00000 0.03166 O 0 O22b -0.15280 0.65280 -0.25990 1.00000 0.03293 O 0 O23a 0.14760 0.14160 0.20880 1.00000 0.01558 O 0 O23b -0.15380 0.85620 -0.20350 1.00000 0.01507 O 0 O24a 0.21290 0.34610 0.18200 1.00000 0.02014 O 0 O24b -0.21920 0.64850 -0.17980 1.00000 0.02052 O 0 OW1 -0.23560 1.00060 -0.13370 0.97000 0.01532 O 0 FW1 -0.23560 1.00060 -0.13370 0.03000 0.01532 F 0 OW2 -0.27210 0.50080 0.13580 1.00000 0.01203 O 0 HW1 -0.22800 0.98600 -0.10000 0.97000 0.01520 H 0 HW2 -0.27300 0.47900 0.09400 1.00000 0.01520 H 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-21T08:53:43+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0004192