#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015466.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_9015466
loop_
_publ_author_name
'Steele, I. M.'
_publ_section_title
;
 Arrojadite: variations in space group and composition
 based on four new refinements
 Sample: arronpc
;
_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        'Nickel Plate mine, South Dakota, USA'
_chemical_formula_sum
'Al Ca1.168 F2 Fe12.26 K0.908 Mg2.52 Na3.152 O48 P11.916'
_chemical_name_mineral           Fluorarrojadite-(KFe)
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.67
_cell_angle_gamma                90.00
_cell_length_a                   16.506
_cell_length_b                   10.036
_cell_length_c                   24.723
_cell_formula_units_Z            4
_cell_volume                     3943.254
_database_code_amcsd             0012655
_exptl_crystal_density_diffrn    3.542
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
'Al K.908 Ca1.168 Fe12.26 Na3.152 Mg2.52 O48 F2 P11.916'
_cod_database_code               9015466
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
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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 0.00000 0.50000 0.00000 1.00000 0.00900
K 0.00000 0.50290 0.25000 0.90800 0.04610
Ca 0.23192 0.22110 0.48459 0.58400 0.02760
Fe 0.00000 0.07400 0.25000 0.78000 0.01210
Na1 0.00000 0.07400 0.25000 0.22000 0.01210
Na2 0.13030 0.51450 0.11992 0.99100 0.06000
Na3 0.00000 0.00000 0.00000 0.95000 0.02850
Fe1 -0.22039 0.89674 0.02629 0.48000 0.03190
Mg1 -0.22039 0.89674 0.02629 0.52000 0.03190
Fe2 0.21268 0.00732 0.26725 0.89000 0.01390
Mg2 0.21268 0.00732 0.26725 0.11000 0.01390
Fe3 0.10609 0.01445 0.13958 0.71000 0.01190
Mg3 0.10609 0.01445 0.13958 0.29000 0.01190
Fe4 0.02220 0.24976 0.40347 0.95000 0.01260
Mg4 0.02220 0.24976 0.40347 0.05000 0.01260
Fe5 0.03367 0.74347 0.40044 0.95000 0.01100
Mg5 0.03367 0.74347 0.40044 0.05000 0.01100
Fe6 0.20440 0.69978 0.35169 0.88000 0.01350
Mg6 0.20440 0.69978 0.35169 0.12000 0.01350
Fe7 0.21921 0.29450 0.34269 0.88000 0.01680
Mg7 0.21921 0.29450 0.34269 0.12000 0.01680
O1 0.18120 0.04420 0.42160 1.00000 0.05290
O2 0.11210 -0.14130 0.36300 1.00000 0.01790
O3 0.02560 0.06180 0.36750 1.00000 0.01690
O4 0.14260 0.07730 0.32100 1.00000 0.03690
O5 0.36970 0.15630 0.61300 1.00000 0.01730
O6 0.37860 -0.09720 0.60770 1.00000 0.01690
O7 0.28930 0.03710 0.52710 1.00000 0.02300
O8 0.44950 0.05540 0.55508 1.00000 0.01260
O9 -0.08450 0.83390 -0.07463 1.00000 0.01550
O10 -0.09450 0.60500 -0.03595 1.00000 0.01320
O11 -0.10840 0.81140 0.02029 1.00000 0.01690
O12 -0.22280 0.74670 -0.06270 1.00000 0.01800
O13 0.40380 0.31420 0.51222 1.00000 0.01740
O14 0.43530 0.37210 0.42072 1.00000 0.01450
O15 0.30620 0.23640 0.42260 1.00000 0.01930
O16 0.45320 0.14300 0.45170 1.00000 0.01300
O17 0.36070 0.37640 0.29100 1.00000 0.02900
O18 0.45200 0.17750 0.32930 1.00000 0.02380
O19 0.29600 0.16020 0.30590 1.00000 0.02090
O20 0.36990 0.17740 0.22960 1.00000 0.02370
O21 0.15170 0.35430 0.26280 1.00000 0.03940
O22 0.14750 0.14510 0.20548 1.00000 0.02110
O23 0.05820 0.34190 0.16520 1.00000 0.02150
O24 0.21550 0.35300 0.18210 1.00000 0.02620
F 0.26930 0.50220 0.36140 1.00000 0.02960
P1A 0.11396 0.00890 0.36659 0.76000 0.01490
P1B 0.07920 -0.00600 0.33420 0.19800 0.00300
P2 0.36946 0.03325 0.57555 1.00000 0.01130
P3 -0.12621 0.74833 -0.03851 1.00000 0.01000
P4 0.39758 0.26751 0.45243 1.00000 0.01060
P5 0.37030 0.22356 0.28814 1.00000 0.01280
P6 0.14239 0.29777 0.20441 1.00000 0.01580
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012655
