#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016441.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_9016441
loop_
_publ_author_name
'Krutik, V. M.'
'Pushcharovskii, D. Y.'
'Podebimskaya, E. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of arrojadite
;
_journal_name_full               Kristallografiya
_journal_page_first              743
_journal_page_last               750
_journal_volume                  24
_journal_year                    1979
_chemical_compound_source        'Nickel Plate mine, South Dakota, USA'
_chemical_formula_sum
'Al Ba0.25 Ca F3.32 Fe12 H1.32 K0.25 Mn2 Na2.25 O46.68 P12 Sr0.25'
_chemical_name_mineral           Arrojadite-(KFe)
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                105.79
_cell_length_a                   16.476
_cell_length_b                   24.581
_cell_length_c                   9.996
_cell_volume                     3895.583
_database_code_amcsd             0014185
_exptl_crystal_density_diffrn    3.662
_cod_original_formula_sum
'Fe12 Mn2 Al Na2.25 K.25 Ba.25 Sr.25 Ca P12 O46.68 F3.32 H1.32'
_cod_database_code               9016441
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-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
FeX1 0.46640 0.60010 0.25500 1.00000 0.01064
FeX2 0.47830 0.59690 0.74970 1.00000 0.01798
FeX3 0.29580 0.64780 0.29860 1.00000 0.01418
FeX4 0.28160 0.65700 0.70570 1.00000 0.02001
MnX5 0.28820 0.73270 -0.01130 1.00000 0.01292
FeX6 0.39360 0.36010 0.01550 1.00000 0.01089
FeX7 0.22180 0.47610 0.39200 1.00000 0.01925
AlX8 0.00000 0.00000 0.00000 1.00000 0.01077
NaA1 0.00000 0.25000 -0.00180 0.25000 0.00899
KA1 0.00000 0.25000 -0.00180 0.25000 0.00899
BaA1 0.00000 0.25000 -0.00180 0.25000 0.00899
SrA1 0.00000 0.25000 -0.00180 0.25000 0.00899
NaA2 0.50000 0.50000 0.00000 1.00000 0.02292
NaA3 0.13310 0.12070 0.01550 0.50000 0.01127
CaA3 0.13310 0.12070 0.01550 0.50000 0.01127
P1 0.37340 0.46060 0.25120 1.00000 0.00469
P2 0.36940 0.57650 0.53400 1.00000 0.00646
P3 0.35690 0.29460 0.30040 1.00000 0.00811
P4 0.37040 0.28790 0.72600 1.00000 0.00595
P5 0.38640 0.62980 -0.01020 1.00000 0.02685
P6 0.39810 0.45230 0.76840 1.00000 0.00697
O1 0.39130 0.51970 0.18780 1.00000 0.01191
O2 0.27660 0.43630 0.25680 1.00000 0.01849
O3 0.41460 0.42360 0.16620 1.00000 0.00887
O4 0.40430 0.46310 0.39580 1.00000 0.00861
O5 0.29080 0.02850 0.46310 1.00000 0.02077
O6 0.12010 0.39040 0.09750 1.00000 0.01570
O7 0.37030 0.61380 0.65800 1.00000 0.01343
O8 0.44910 0.55490 0.55610 1.00000 0.00595
O9 0.44140 0.33480 0.34650 1.00000 0.01393
O10 0.28240 0.31700 0.35830 1.00000 0.01887
O11 0.34910 0.23540 0.35480 1.00000 0.02318
O12 0.35180 0.29410 0.14180 1.00000 0.01077
O13 0.45340 0.32930 0.67540 1.00000 0.01494
O14 0.29380 0.30620 0.66650 1.00000 0.01634
O15 0.36830 0.22910 0.67440 1.00000 0.01444
O16 0.12980 0.21050 0.38130 1.00000 0.02356
O17 0.38820 0.63800 0.13920 1.00000 0.01393
O18 0.47480 0.13200 0.06300 1.00000 0.01127
O19 0.35450 0.17650 0.07990 1.00000 0.02584
O20 0.31790 0.07410 0.04050 0.34000 0.05129
O-H20 0.31790 0.07410 0.04050 0.33000 0.05129
F20 0.31790 0.07410 0.04050 0.33000 0.05129
O21 0.04570 0.04860 0.14630 1.00000 0.00621
O22 0.06400 0.08000 0.37040 1.00000 0.01001
O23 0.19520 0.07660 0.23400 1.00000 0.01292
O24 0.40530 0.01330 0.18530 0.34000 0.01292
O-H24 0.40530 0.01330 0.18530 0.33000 0.01292
F24 0.40530 0.01330 0.18530 0.33000 0.01292
F25 0.23110 0.13920 0.49790 1.00000 0.01786
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014185