#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010069.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_9010069
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: Rapid Creek, Yukon, Canada
;
_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 Ca0.91 F0.03 Fe9.18 H2.97 K0.83 Mg2.8 Mn1.02 Na5.01 O50 P12 Sr0.01'
_chemical_name_mineral           Arrojadite-(KNa)
_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                 106.509
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5520
_cell_length_b                   10.0529
_cell_length_c                   24.6477
_cell_volume                     3932.194
_database_code_amcsd             0004190
_exptl_crystal_density_diffrn    3.418
_cod_original_cell_volume        3932.195
_cod_original_formula_sum
'K.83 Na5.01 Ca.91 Sr.01 Fe9.18 Mn1.02 Mg2.8 Al P12 O50 F.03 H2.97'
_cod_database_code               9010069
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 -0.00030 0.48000 -0.24570 0.83000 0.02875 K 0
Na1 0.00010 0.00420 -0.00020 1.00000 0.03635 Na 0
Na2 0.12440 0.51760 0.12440 1.00000 0.02862 Na 0
Ca -0.23670 0.22360 0.01810 0.91000 0.01140 Ca 0
Sr -0.23670 0.22360 0.01810 0.01000 0.01140 Sr 0
NaB1 -0.29470 0.56630 -0.04390 1.00000 0.02444 Na 0
NaB2 -0.12200 0.48550 -0.12280 1.00000 0.02394 Na 0
NaA2 -0.01900 0.18590 0.22880 1.00000 0.02558 Na 0
NaA2x 0.00930 0.17540 0.27340 0.01000 0.02533 Na 0
FeM1 -0.22470 0.88530 0.02840 0.90000 0.01368 Fe 0
MnM1 -0.22470 0.88530 0.02840 0.10000 0.01368 Mn 0
FeM2a -0.28930 0.48030 -0.22950 0.90000 0.01165 Fe 0
MnM2a -0.28930 0.48030 -0.22950 0.10000 0.01165 Mn 0
MgM2b 0.28590 0.51440 0.23440 0.70000 0.01165 Mg 0
FeM2b 0.28590 0.51440 0.23440 0.27000 0.01165 Fe 0
MnM2b 0.28590 0.51440 0.23440 0.03000 0.01165 Mn 0
MgM3a -0.11250 -0.01870 -0.13670 0.70000 0.00988 Mg 0
FeM3a -0.11250 -0.01870 -0.13670 0.27000 0.00988 Fe 0
MnM3a -0.11250 -0.01870 -0.13670 0.03000 0.00988 Mn 0
MgM3b 0.10360 1.01440 0.14170 0.70000 0.00988 Mg 0
FeM3b 0.10360 1.01440 0.14170 0.27000 0.00988 Fe 0
MnM3b 0.10360 1.01440 0.14170 0.03000 0.00988 Mn 0
FeM4a -0.02390 0.24910 0.09730 0.90000 0.01001 Fe 0
MnM4a -0.02390 0.24910 0.09730 0.10000 0.01001 Mn 0
MgM4b 0.02380 0.75130 -0.09260 0.70000 0.00963 Mg 0
FeM4b 0.02380 0.75130 -0.09260 0.27000 0.00963 Fe 0
MnM4b 0.02380 0.75130 -0.09260 0.03000 0.00963 Mn 0
FeM5a 0.02970 0.25400 -0.09730 0.90000 0.00950 Fe 0
MnM5a 0.02970 0.25400 -0.09730 0.10000 0.00950 Mn 0
FeM5b -0.03600 0.74070 0.10160 0.90000 0.00975 Fe 0
MnM5b -0.03600 0.74070 0.10160 0.10000 0.00975 Mn 0
FeM6a -0.20460 0.69430 0.15010 0.90000 0.01203 Fe 0
MnM6a -0.20460 0.69430 0.15010 0.10000 0.01203 Mn 0
FeM6b -0.30160 0.80830 -0.14710 0.90000 0.01343 Fe 0
MnM6b -0.30160 0.80830 -0.14710 0.10000 0.01343 Mn 0
FeM7a -0.28660 0.20720 -0.15250 0.90000 0.01089 Fe 0
MnM7a -0.28660 0.20720 -0.15250 0.10000 0.01089 Mn 0
FeM7b -0.22220 0.69750 -0.34020 0.90000 0.01482 Fe 0
MnM7b -0.22220 0.69750 -0.34020 0.10000 0.01482 Mn 0
Al -0.00440 0.49950 0.00160 1.00000 0.00747 Al 0
P1 -0.11650 1.00690 0.13440 1.00000 0.00823 P 0
P1x -0.42170 0.50300 -0.16040 1.00000 0.00963 P 0
P2a -0.13380 0.46440 0.07700 1.00000 0.00823 P 0
P2b 0.12560 0.52900 -0.07410 1.00000 0.00785 P 0
P3a -0.13030 0.74540 -0.03970 1.00000 0.00760 P 0
P3b -0.37850 0.75090 0.04140 1.00000 0.00760 P 0
P4a -0.10750 0.23430 -0.04620 1.00000 0.00760 P 0
P4b 0.09840 0.76860 0.04970 1.00000 0.00747 P 0
P5a 0.13080 0.73120 0.21450 1.00000 0.00836 P 0
P5b -0.13460 0.26870 -0.20970 1.00000 0.00823 P 0
P6a 0.13760 0.29920 0.21010 1.00000 0.01001 P 0
P6b -0.13890 0.70070 -0.20430 1.00000 0.00887 P 0
O1a -0.47760 0.43600 -0.12870 1.00000 0.01621 O 0
O1b -0.02860 0.06200 0.13570 1.00000 0.01191 O 0
O2a -0.39110 0.63630 -0.13280 1.00000 0.01191 O 0
O2b -0.11440 0.85440 0.13810 1.00000 0.01254 O 0
O3 0.35690 0.57010 0.18260 1.00000 0.01735 O 0
O4 -0.18190 1.04400 0.07860 1.00000 0.01570 O 0
O3x -0.47920 0.52330 -0.22310 1.00000 0.01988 O 0
O4x -0.34790 0.41940 -0.16540 1.00000 0.01722 O 0
O5a -0.05340 0.44430 0.05700 1.00000 0.01026 O 0
O5b 0.04800 0.55400 -0.05240 1.00000 0.01064 O 0
O6a -0.12290 0.59310 0.11100 1.00000 0.01216 O 0
O6b 0.11310 0.40110 -0.10840 1.00000 0.01178 O 0
O7a -0.13370 0.33740 0.11330 1.00000 0.01127 O 0
O7b -0.37180 0.15540 -0.10810 1.00000 0.01216 O 0
O8a -0.21420 0.45900 0.02880 1.00000 0.01418 O 0
O8b -0.29220 1.02220 -0.02550 1.00000 0.01355 O 0
O9a -0.08120 0.83420 -0.06990 1.00000 0.01241 O 0
O9b -0.41840 0.66630 0.07870 1.00000 0.01153 O 0
O10a -0.09970 0.60220 -0.03730 1.00000 0.01026 O 0
O10b 0.09010 0.39520 0.03950 1.00000 0.01039 O 0
O11a -0.11780 0.79980 0.02110 1.00000 0.01368 O 0
O11b -0.39790 0.68990 -0.01750 1.00000 0.01305 O 0
O12a -0.22480 0.75000 -0.06840 1.00000 0.01494 O 0
O12b -0.28120 0.75450 0.06820 1.00000 0.01317 O 0
O13a -0.05160 0.35760 -0.04740 1.00000 0.00937 O 0
O13b 0.04030 0.64640 0.04840 1.00000 0.00950 O 0
O14a -0.07310 0.12970 -0.07950 1.00000 0.01051 O 0
O14b 0.05870 0.87500 0.07910 1.00000 0.01077 O 0
O15a -0.09530 0.18570 0.01470 1.00000 0.01026 O 0
O15b 0.10000 0.81270 -0.00920 1.00000 0.01393 O 0
O16a -0.20100 0.26480 -0.07170 1.00000 0.01216 O 0
O16b 0.18780 0.73310 0.08420 1.00000 0.01279 O 0
O17a 0.05150 0.67920 0.17180 1.00000 0.01305 O 0
O17b -0.05310 0.31930 -0.16840 1.00000 0.01292 O 0
O18a 0.13260 0.31390 -0.22660 1.00000 0.01532 O 0
O18b -0.14170 0.32320 -0.26810 1.00000 0.01381 O 0
O19a 0.13550 0.88380 0.21050 1.00000 0.01862 O 0
O19b -0.13520 0.11460 -0.20910 1.00000 0.01507 O 0
O20a 0.20770 0.67250 0.19870 1.00000 0.01431 O 0
O20b -0.20910 0.32050 -0.18930 1.00000 0.01368 O 0
O21a 0.05200 0.33570 0.16970 1.00000 0.01444 O 0
O21b -0.05640 0.66170 -0.16090 1.00000 0.01317 O 0
O22a 0.13940 0.65720 -0.23090 1.00000 0.02774 O 0
O22b -0.13370 0.66340 -0.26340 1.00000 0.01659 O 0
O23a 0.14670 0.14650 0.20880 1.00000 0.01431 O 0
O23b -0.15220 0.85240 -0.20130 1.00000 0.01292 O 0
O24a 0.20900 0.36470 0.19060 1.00000 0.02356 O 0
O24b -0.21260 0.62730 -0.18980 1.00000 0.01849 O 0
OW1 -0.23570 1.00310 -0.13480 0.97000 0.01532 O 0
FW1 -0.23570 1.00310 -0.13480 0.03000 0.01532 F 0
OW2 -0.27340 0.50040 0.13700 1.00000 0.01482 O 0
HW1 -0.22700 1.00800 -0.10000 0.97000 0.01520 H 0
HW2 -0.27700 0.49800 0.09800 1.00000 0.01520 H 0
HO3x -0.51200 0.54800 -0.26900 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
;
2023-05-21T08:53:42+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 0004190
