#------------------------------------------------------------------------------
#$Date: 2023-05-18 17:39:31 +0300 (Thu, 18 May 2023) $
#$Revision: 283868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010070.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_9010070
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: Horrsjoberg, Varmland, Sweden
;
_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 Ba0.2 Ca0.59 F0.9 Fe6.61 H2.1 K0.03 Mg3.6 Mn3.39 Na2.94 O49.1 P12 Pb0.03
 Sr0.93
;
_chemical_name_mineral           Arrojadite-(SrFe)
_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                 105.489
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3992
_cell_length_b                   9.9400
_cell_length_c                   24.4434
_cell_volume                     3839.762
_database_code_amcsd             0004191
_exptl_crystal_density_diffrn    3.553
_cod_original_formula_sum
'Na2.94 K.03 Ca.59 Ba.2 Pb.03 Sr.93 Fe6.61 Mn3.39 Mg3.6 Al P12 O49.1 F.9 H2.1'
_cod_database_code               9010070
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
Na1 -0.00510 0.00740 0.00280 1.00000 0.02571 Na 0
Na2 0.13250 0.51740 0.12160 1.00000 0.03952 Na 0
K -0.23070 0.21580 0.02150 0.03000 0.01532 K 0
Ca -0.23070 0.21580 0.02150 0.59000 0.01532 Ca 0
Na -0.23070 0.21580 0.02150 0.15000 0.01532 Na 0
Ba -0.23070 0.21580 0.02150 0.20000 0.01532 Ba 0
Pb -0.23070 0.21580 0.02150 0.03000 0.01532 Pb 0
SrA1 -0.00130 0.50160 -0.24420 0.93000 0.02622 Sr 0
NaB2 -0.12880 0.48610 -0.11950 0.40000 0.02229 Na 0
FeB1 -0.29930 0.54940 -0.04020 0.10000 0.04293 Fe 0
MnB1 -0.29930 0.54940 -0.04020 0.10000 0.04293 Mn 0
NaB1 -0.29930 0.54940 -0.04020 0.13000 0.04293 Na 0
FeB1x -0.25130 0.51840 -0.07210 0.10000 0.02178 Fe 0
MnB1x -0.25130 0.51840 -0.07210 0.10000 0.02178 Mn 0
NaB1x -0.25130 0.51840 -0.07210 0.13000 0.02178 Na 0
FeB1y -0.23520 0.51480 -0.07980 0.10000 0.01077 Fe 0
MnB1y -0.23520 0.51480 -0.07980 0.10000 0.01077 Mn 0
NaB1y -0.23520 0.51480 -0.07980 0.13000 0.01077 Na 0
FeM1 -0.22900 0.88600 0.02250 0.67000 0.01178 Fe 0
MnM1 -0.22900 0.88600 0.02250 0.33000 0.01178 Mn 0
FeM2a -0.28500 0.48660 -0.23060 0.67000 0.01874 Fe 0
MnM2a -0.28500 0.48660 -0.23060 0.33000 0.01874 Mn 0
MgM2b 0.28770 0.51180 0.23450 0.90000 0.01153 Mg 0
FeM2b 0.28770 0.51180 0.23450 0.07000 0.01153 Fe 0
MnM2b 0.28770 0.51180 0.23450 0.03000 0.01153 Mn 0
MgM3a -0.11150 -0.01340 -0.13830 0.90000 0.01127 Mg 0
FeM3a -0.11150 -0.01340 -0.13830 0.07000 0.01127 Fe 0
MnM3a -0.11150 -0.01340 -0.13830 0.03000 0.01127 Mn 0
MgM3b 0.10000 1.01670 0.14370 0.90000 0.01102 Mg 0
FeM3b 0.10000 1.01670 0.14370 0.07000 0.01102 Fe 0
MnM3b 0.10000 1.01670 0.14370 0.03000 0.01102 Mn 0
FeM4a -0.02250 0.25590 0.10240 0.67000 0.01089 Fe 0
MnM4a -0.02250 0.25590 0.10240 0.33000 0.01089 Mn 0
MgM4b 0.02080 0.75460 -0.09470 0.90000 0.01216 Mg 0
FeM4b 0.02080 0.75460 -0.09470 0.07000 0.01216 Fe 0
MnM4b 0.02080 0.75460 -0.09470 0.03000 0.01216 Mn 0
FeM5a 0.03100 0.25650 -0.09670 0.67000 0.00988 Fe 0
MnM5a 0.03100 0.25650 -0.09670 0.33000 0.00988 Mn 0
FeM5b -0.03770 0.74500 0.10240 0.67000 0.01140 Fe 0
MnM5b -0.03770 0.74500 0.10240 0.33000 0.01140 Mn 0
FeM6a -0.20920 0.70120 0.15020 0.67000 0.01115 Fe 0
MnM6a -0.20920 0.70120 0.15020 0.33000 0.01115 Mn 0
FeM6b -0.29760 0.80350 -0.14580 0.67000 0.01608 Fe 0
MnM6b -0.29760 0.80350 -0.14580 0.33000 0.01608 Mn 0
FeM7a -0.28480 0.21290 -0.15320 0.67000 0.01279 Fe 0
MnM7a -0.28480 0.21290 -0.15320 0.33000 0.01279 Mn 0
FeM7b -0.22210 0.70540 -0.33930 0.67000 0.01381 Fe 0
MnM7b -0.22210 0.70540 -0.33930 0.33000 0.01381 Mn 0
Al -0.00450 0.50310 0.00130 1.00000 0.00899 Al 0
P1 -0.11940 1.01280 0.13380 1.00000 0.00836 P 0
P1x -0.42170 0.50410 -0.16210 1.00000 0.01165 P 0
P2a -0.13560 0.46450 0.07620 1.00000 0.01089 P 0
P2b 0.12670 0.53770 -0.07470 1.00000 0.00861 P 0
P3a -0.12960 0.75420 -0.03740 1.00000 0.00975 P 0
P3b -0.38010 0.75080 0.04050 1.00000 0.00798 P 0
P4a -0.11030 0.23980 -0.04740 1.00000 0.00912 P 0
P4b 0.09850 0.77310 0.04880 1.00000 0.00861 P 0
P5a 0.12380 0.72330 0.21540 1.00000 0.00874 P 0
P5b -0.12910 0.27370 -0.21000 1.00000 0.00861 P 0
P6a 0.13880 0.30090 0.21070 1.00000 0.01026 P 0
P6b -0.14540 0.69800 -0.20010 1.00000 0.01456 P 0
O1a -0.48190 0.43820 -0.13170 1.00000 0.01406 O 0
O1b -0.03200 0.06520 0.13250 1.00000 0.01241 O 0
O2a -0.38740 0.63550 -0.13110 1.00000 0.01381 O 0
O2b -0.11530 0.86020 0.14260 1.00000 0.01368 O 0
O3 0.34810 0.58660 0.17890 1.00000 0.01672 O 0
O4 -0.18490 1.04090 0.07670 1.00000 0.01494 O 0
O3x -0.47500 0.53110 -0.22420 1.00000 0.02356 O 0
O4x -0.34630 0.41790 -0.16450 1.00000 0.01748 O 0
O5a -0.05260 0.44380 0.05820 1.00000 0.01115 O 0
O5b 0.04780 0.56200 -0.05290 1.00000 0.01051 O 0
O6a -0.13030 0.60040 0.10580 1.00000 0.01672 O 0
O6b 0.11730 0.40600 -0.10690 1.00000 0.01381 O 0
O7a -0.13170 0.34450 0.11760 1.00000 0.02128 O 0
O7b -0.37440 0.16020 -0.11290 1.00000 0.01241 O 0
O8a -0.21430 0.44500 0.02670 1.00000 0.02698 O 0
O8b -0.29240 1.03990 -0.02610 1.00000 0.01343 O 0
O9a -0.08700 0.83640 -0.07490 1.00000 0.01355 O 0
O9b -0.41890 0.67150 0.08120 1.00000 0.01216 O 0
O10a -0.10050 0.60770 -0.03400 1.00000 0.01153 O 0
O10b 0.09050 0.39740 0.03720 1.00000 0.01165 O 0
O11a -0.10930 0.81960 0.02240 1.00000 0.01330 O 0
O11b -0.40210 0.68370 -0.01730 1.00000 0.01418 O 0
O12a -0.22650 0.75920 -0.05990 1.00000 0.01520 O 0
O12b -0.28270 0.75550 0.06510 1.00000 0.01292 O 0
O13a -0.05270 0.36260 -0.04820 1.00000 0.01089 O 0
O13b 0.04180 0.64790 0.04960 1.00000 0.01039 O 0
O14a -0.07560 0.13400 -0.08130 1.00000 0.01317 O 0
O14b 0.06270 0.87540 0.08340 1.00000 0.01191 O 0
O15a -0.10060 0.18970 0.01330 1.00000 0.01456 O 0
O15b 0.09180 0.82350 -0.01100 1.00000 0.01583 O 0
O16a -0.20310 0.27340 -0.07380 1.00000 0.01532 O 0
O16b 0.18980 0.73610 0.07880 1.00000 0.01558 O 0
O17a 0.04210 0.67130 0.17490 1.00000 0.01456 O 0
O17b -0.04640 0.32480 -0.17000 1.00000 0.01482 O 0
O18a 0.12530 0.32800 -0.22540 1.00000 0.01545 O 0
O18b -0.13280 0.33070 -0.26850 1.00000 0.01355 O 0
O19a 0.12980 0.87810 0.21320 1.00000 0.01786 O 0
O19b -0.13320 0.11870 -0.20880 1.00000 0.01684 O 0
O20a 0.19940 0.66490 0.19720 1.00000 0.01545 O 0
O20b -0.20570 0.32750 -0.19010 1.00000 0.01494 O 0
O21a 0.05500 0.35010 0.17170 1.00000 0.01570 O 0
O21b -0.05860 0.65550 -0.16320 1.00000 0.01507 O 0
O22a 0.14470 0.64570 -0.22990 1.00000 0.01950 O 0
O22b -0.15580 0.63680 -0.25910 1.00000 0.04154 O 0
O23a 0.14450 0.14690 0.20970 1.00000 0.01431 O 0
O23b -0.15440 0.85170 -0.20150 1.00000 0.01684 O 0
O24a 0.21300 0.35670 0.18900 1.00000 0.01811 O 0
O24b -0.21780 0.63970 -0.17650 1.00000 0.02926 O 0
OW1 -0.23420 1.00920 -0.13900 0.10000 0.02229 O 0
FW1 -0.23420 1.00920 -0.13900 0.90000 0.02229 F 0
OW2 -0.27500 0.50050 0.14230 1.00000 0.01912 O 0
HW1 -0.27400 1.01800 -0.12600 0.10000 0.00633 H 0
HW2 -0.27900 0.49800 0.10700 1.00000 0.01520 H 0
HO3x 0.46800 0.46900 0.22900 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
;
2023-05-18T11:40:49+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 0004191
