#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014939.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_9014939
loop_
_publ_author_name
'Steele, I. M.'
_publ_section_title
;
 Arrojadite: variations in space group and composition
 based on four new refinements
 Sample: red06ye
;
_journal_name_full
'General Meeting of the International Mineralogical Association'
_journal_page_first              MO2
_journal_page_last               117
_journal_volume                  18
_journal_year                    2002
_chemical_compound_source        'Rapid Creek, Yukon, Canada'
_chemical_formula_sum
'Al Ca0.984 Fe10.54 K0.902 Mg2.46 Na4.858 O50 P12'
_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                90.00
_cell_angle_beta                 106.55
_cell_angle_gamma                90.00
_cell_length_a                   16.549
_cell_length_b                   10.053
_cell_length_c                   24.618
_cell_formula_units_Z            4
_cell_volume                     3925.950
_database_code_amcsd             0012657
_exptl_crystal_density_diffrn    3.440
_cod_original_cell_volume        3925.949
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum
'Al Ca.984 K.902 Na4.858 (Fe10.54 Mg2.46) P12 O50'
_cod_database_code               9014939
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
Al 0.26188 0.99948 0.20675 1.00000 0.00900
Ca 0.49493 0.72432 0.19056 0.98400 0.01110
K1 0.75734 0.52011 -0.04573 0.90200 0.03090
Na1 0.27631 0.68590 -0.02073 0.99600 0.02710
Na2A 0.13360 0.01730 0.08367 0.97100 0.03030
Na2B 0.87933 0.48540 0.33112 0.97000 0.02440
Na3A 0.25640 0.50480 0.20892 0.96100 0.02570
Na3B 0.55234 0.06680 0.25287 0.96000 0.02240
Fe1 0.98183 0.88533 0.17886 0.89000 0.01260
Mg1 0.98183 0.88533 0.17886 0.11000 0.01260
Fe2A 0.04671 0.51992 -0.06256 0.95000 0.01250
Mg2A 0.04671 0.51992 -0.06256 0.05000 0.01250
Fe2B 0.47184 0.51456 -0.02650 0.76000 0.01210
Mg2B 0.47184 0.51456 -0.02650 0.24000 0.01210
Fe3A 0.36992 0.51879 -0.15516 0.57000 0.01010
Mg3A 0.36992 0.51879 -0.15516 0.43000 0.01010
Fe3B 0.15404 0.51410 0.06640 0.43000 0.01020
Mg3B 0.15404 0.51410 0.06640 0.57000 0.01020
Fe4A 0.23319 0.74925 -0.19937 0.72000 0.01110
Mg4A 0.23319 0.74925 -0.19937 0.28000 0.01110
Fe4B 0.28149 0.74904 0.11087 0.78000 0.00940
Mg4B 0.28149 0.74904 0.11087 0.22000 0.00940
Fe5A 0.22793 0.75397 0.30554 0.97000 0.01040
Mg5A 0.22793 0.75397 0.30554 0.03000 0.01040
Fe5B 0.79365 0.74052 0.10639 0.93000 0.01040
Mg5B 0.79365 0.74052 0.10639 0.07000 0.01040
Fe6A 0.05935 0.80813 0.35518 0.94000 0.01470
Mg6A 0.05935 0.80813 0.35518 0.06000 0.01470
Fe6B 0.96160 0.69430 0.05802 0.92000 0.01210
Mg6B 0.96160 0.69430 0.05802 0.08000 0.01210
Fe7A 0.47946 0.80246 0.04808 0.92000 0.01410
Mg7A 0.47946 0.80246 0.04808 0.08000 0.01410
Fe7B 0.04422 0.79268 -0.13948 0.76000 0.01150
Mg7B 0.04422 0.79268 -0.13948 0.24000 0.01150
P1A 0.17902 0.49699 -0.13108 1.00000 0.01100
P1B 0.87411 0.00690 0.07398 1.00000 0.00990
P2A 0.39154 0.96492 0.13161 1.00000 0.01000
P2B 0.13165 0.97190 -0.21748 1.00000 0.00960
P3A 0.13595 0.75125 0.16697 1.00000 0.00900
P3B 0.88776 0.74495 0.24841 1.00000 0.00950
P4A 0.65913 0.76825 0.15860 1.00000 0.00930
P4B 0.36510 0.73439 0.25473 1.00000 0.00930
P5A 0.89204 0.73110 -0.08148 1.00000 0.01000
P5B 0.12654 0.76826 0.49385 1.00000 0.01070
P6A 0.39573 0.79932 -0.08692 1.00000 0.01090
P6B 0.12012 0.79938 -0.00182 1.00000 0.01150
O1A 0.23730 0.47660 -0.06859 1.00000 0.01970
O1B 0.93880 0.04410 0.12986 1.00000 0.01690
O2A 0.14800 0.63670 0.34120 1.00000 0.01360
O2B 0.87250 0.85400 0.07095 1.00000 0.01410
O3A 0.23440 0.56370 -0.16290 1.00000 0.01740
O3B 0.28630 0.56140 0.07269 1.00000 0.01390
O4A 0.10520 0.58000 -0.12632 1.00000 0.01640
O4B 0.40040 0.57040 0.02512 1.00000 0.01960
O5A 0.12890 0.84480 -0.18385 1.00000 0.01380
O5B 0.39150 0.83830 0.09511 1.00000 0.01250
O6A 0.38010 0.09420 0.09721 1.00000 0.01540
O6B 0.14420 0.09830 -0.18272 1.00000 0.01380
O7A 0.47170 0.95970 0.17947 1.00000 0.01520
O7B 0.04930 0.98040 -0.26619 1.00000 0.01420
O8A 0.31130 0.94420 0.15169 1.00000 0.01050
O8B 0.20930 0.94710 -0.23913 1.00000 0.01250
O9A 0.17610 0.66630 0.13014 1.00000 0.01440
O9B 0.83800 0.83510 0.27778 1.00000 0.01290
O10A 0.16730 0.89480 0.16890 1.00000 0.01230
O10B 0.85710 0.60190 0.24623 1.00000 0.01220
O11A 0.15490 0.69020 0.22613 1.00000 0.01530
O11B 0.87590 0.79910 0.18748 1.00000 0.01490
O12A 0.03840 0.75450 0.13981 1.00000 0.01460
O12B 0.98220 0.74960 0.27820 1.00000 0.01630
O13A 0.65660 0.81110 0.21732 1.00000 0.01360
O13B 0.35180 0.68490 0.19385 1.00000 0.01270
O14A 0.69900 0.87550 0.12987 1.00000 0.01180
O14B 0.33020 0.63080 0.28828 1.00000 0.01240
O15A 0.57020 0.73210 0.12394 1.00000 0.01400
O15B 0.45850 0.76370 0.28039 1.00000 0.01290
O16A 0.71690 0.64520 0.16027 1.00000 0.01090
O16B 0.30890 0.85720 0.25584 1.00000 0.01160
O17A 0.89210 0.88570 -0.08184 1.00000 0.01840
O17B 0.12220 0.61670 0.49726 1.00000 0.02050
O18A 0.81020 0.68020 -0.12288 1.00000 0.01400
O18B 0.20580 0.82090 0.53694 1.00000 0.01360
O19A 0.96640 0.68090 -0.10228 1.00000 0.01510
O19B 0.04910 0.82670 0.50976 1.00000 0.01570
O20A 0.90000 0.67690 -0.02275 1.00000 0.01890
O20B 0.12450 0.81510 0.43511 1.00000 0.01580
O21A 0.39090 0.83570 -0.02811 1.00000 0.01750
O21B 0.11870 0.84280 -0.06097 1.00000 0.02910
O22A 0.40960 0.64750 -0.08998 1.00000 0.01680
O22B 0.11130 0.64690 -0.00041 1.00000 0.01500
O23A 0.31330 0.83870 -0.13040 1.00000 0.01410
O23B 0.20660 0.83540 0.03858 1.00000 0.01790
O24A 0.46980 0.87190 -0.10107 1.00000 0.01830
O24B 0.04930 0.86610 0.01801 1.00000 0.02770
O25A 0.49310 0.49680 -0.15613 1.00000 0.01830
O25B 0.03050 0.49990 0.07129 1.00000 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012657
