#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015722.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_9015722
loop_
_publ_author_name
'Steele, I. M.'
_publ_section_title
;
 Arrojadite: variations in space group and composition
 based on four new refinements
 Sample: arro135C
;
_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
'Chandler Mills quarry, Newport, New Hampshire, USA'
_chemical_formula_sum
'Al Ca0.84 F2 Fe10.52 K0.83 Mg3.48 Na3.106 O48 P11.74 Pb0.17 Sr0.16'
_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                 105.78
_cell_angle_gamma                90.00
_cell_length_a                   16.459
_cell_length_b                   10.018
_cell_length_c                   24.597
_cell_formula_units_Z            4
_cell_volume                     3902.860
_database_code_amcsd             0012656
_exptl_crystal_density_diffrn    3.498
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
'Al (Pb.17 K.83) Sr.16 Ca.84 Na3.106 (Fe10.52 Mg3.48) O48 F2 P11.74'
_cod_database_code               9015722
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 0.50000 0.00000 0.50000 1.00000 0.01030
Pb 0.50000 0.00372 0.25000 0.17000 0.03380
K 0.50000 0.00372 0.25000 0.83000 0.03380
Sr 0.23219 0.22020 0.48476 0.08000 0.02970
Ca 0.23219 0.22020 0.48476 0.42000 0.02970
Na 0.00000 0.04700 0.25000 0.21000 0.05800
Na2 0.36760 0.01630 0.37937 0.95800 0.05150
Na3 0.50000 0.50000 0.50000 0.98000 0.03100
Fe1 0.72100 0.39360 0.47464 0.34000 0.03250
Mg1 0.72100 0.39360 0.47464 0.66000 0.03250
Fe2 0.21185 0.01091 0.26734 0.91000 0.01540
Mg2 0.21185 0.01091 0.26734 0.09000 0.01540
Fe3 0.39353 0.51496 0.36022 0.42000 0.01310
Mg3 0.39353 0.51496 0.36022 0.58000 0.01310
Fe4 0.47781 0.24978 0.59697 0.89000 0.01400
Mg4 0.47781 0.24978 0.59697 0.11000 0.01400
Fe5 0.53393 0.24390 0.40016 0.96000 0.01320
Mg5 0.53393 0.24390 0.40016 0.04000 0.01320
Fe6 0.79560 0.29890 0.64802 0.88000 0.01550
Mg6 0.79560 0.29890 0.64802 0.12000 0.01550
Fe7 0.21852 0.29257 0.34338 0.86000 0.01840
Mg7 0.21852 0.29257 0.34338 0.14000 0.01840
O1 0.18090 0.04180 0.42320 1.00000 0.06100
O2 0.11190 -0.13980 0.36280 1.00000 0.01900
O3 0.02500 0.06250 0.36750 1.00000 0.01750
O4 0.14650 0.08010 0.32380 1.00000 0.03530
O5 0.37040 0.15650 0.61400 1.00000 0.01780
O6 0.37960 -0.09690 0.60920 1.00000 0.02030
O7 0.28900 0.03640 0.52770 1.00000 0.02580
O8 0.44930 0.05560 0.55528 1.00000 0.01330
O9 0.58480 0.33340 0.57590 1.00000 0.01660
O10 0.59470 0.10420 0.53653 1.00000 0.01440
O11 0.60810 0.31090 0.48000 1.00000 0.01900
O12 0.72270 0.24660 0.56390 1.00000 0.01920
O13 0.40360 0.31430 0.51190 1.00000 0.01910
O14 0.43450 0.37190 0.41980 1.00000 0.01630
O15 0.30570 0.23470 0.42230 1.00000 0.01990
O16 0.45380 0.14310 0.45174 1.00000 0.01390
O17 0.36530 0.37960 0.29010 1.00000 0.02360
O18 0.45180 0.17520 0.32890 1.00000 0.01910
O19 0.29460 0.16680 0.30580 1.00000 0.01920
O20 0.36850 0.17580 0.22890 1.00000 0.02150
O21 0.14840 0.35150 0.26470 1.00000 0.02940
O22 0.14800 0.14590 0.20540 1.00000 0.02040
O23 0.05770 0.34420 0.16610 1.00000 0.02040
O24 0.21550 0.35720 0.18460 1.00000 0.02280
F 0.26970 0.49880 0.36050 1.00000 0.03160
P1A 0.11319 0.00910 0.36621 0.78300 0.02520
P1B 0.07780 -0.00380 0.33290 0.08700 0.00300
P2 0.36949 0.03287 0.57610 1.00000 0.01270
P3 0.62628 0.24833 0.53920 1.00000 0.01150
P4 0.39727 0.26758 0.45204 1.00000 0.01190
P5 0.37045 0.22589 0.28776 1.00000 0.01270
P6 0.14201 0.29888 0.20572 1.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012656
