#------------------------------------------------------------------------------
#$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_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
