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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010591.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_9010591
loop_
_publ_author_name
'Filip, J.'
'Kolitsch, U.'
'Novak, M.'
'Schneeweiss, O.'
_publ_section_title
;The crystal structure of near-end-member ferroaxinite from an
 iron-contaminated pegmatite at Malesov, Czech Republic Locality: Malesov,
 Czech Republic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1159
_journal_page_last               1170
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Al1.984 B Ca2 Fe0.958 H Mg0.059 O16 Si4'
_chemical_name_mineral           Axinite-(Fe)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.84
_cell_angle_beta                 98.17
_cell_angle_gamma                77.33
_cell_length_a                   7.152
_cell_length_b                   9.206
_cell_length_c                   8.962
_cell_volume                     569.858
_exptl_crystal_density_diffrn    3.315
_[local]_cod_chemical_formula_sum_orig 'Ca2 Fe.958 Mg.059 Al1.984 B Si4 O16 H'
_cod_database_code               9010591
_amcsd_database_code             AMCSD#0006072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaX1 0.00888 0.00599 0.00774 -0.00090 -0.00066 0.00133
CaX2 0.00941 0.00784 0.00767 -0.00303 -0.00257 0.00229
FeY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305
MgY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305
AlZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019
FeZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019
AlZ2 0.00418 0.00429 0.00414 -0.00133 0.00059 -0.00033
BT5 0.00460 0.00490 0.00470 -0.00090 0.00080 -0.00040
SiT1 0.00501 0.00399 0.00438 -0.00106 0.00035 0.00039
SiT2 0.00349 0.00387 0.00406 -0.00101 0.00036 0.00019
SiT3 0.00519 0.00459 0.00374 -0.00041 0.00070 0.00040
SiT4 0.00392 0.00491 0.00372 -0.00115 0.00077 0.00019
O1 0.00680 0.00490 0.00780 -0.00060 -0.00020 0.00020
O2 0.01160 0.00720 0.00770 -0.00190 0.00180 -0.00210
O3 0.00550 0.00530 0.00950 -0.00230 -0.00050 0.00130
O4 0.00830 0.01320 0.00870 -0.00320 -0.00030 0.00620
O5 0.00510 0.00870 0.00570 -0.00260 0.00140 0.00090
O6 0.00480 0.00610 0.00810 -0.00150 -0.00050 -0.00190
O7 0.00460 0.00450 0.00670 -0.00060 0.00050 -0.00140
O8 0.00720 0.00800 0.00480 0.00070 0.00140 0.00140
O9 0.00570 0.00610 0.00550 -0.00010 0.00170 -0.00020
O10 0.01130 0.00810 0.00680 -0.00280 0.00060 -0.00170
O11 0.01000 0.00990 0.00780 -0.00320 0.00090 0.00440
O12 0.00480 0.00860 0.00510 -0.00270 0.00110 0.00070
O13 0.00700 0.00710 0.00450 -0.00270 0.00080 -0.00100
O14 0.00500 0.00810 0.00670 0.00080 0.00030 -0.00110
O15 0.00460 0.00470 0.00570 -0.00080 0.00110 -0.00110
Oh16 0.00470 0.00620 0.00640 -0.00070 0.00140 -0.00090
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
CaX1 0.74654 0.34815 0.39531 1.00000 0.00780
CaX2 0.18294 0.10007 0.08383 1.00000 0.00845
FeY 0.76793 0.59093 0.11191 0.94130 0.00825
MgY 0.76793 0.59093 0.11191 0.05870 0.00825
AlZ1 0.05241 0.80071 0.25398 0.98370 0.00379
FeZ1 0.05241 0.80071 0.25398 0.01630 0.00379
AlZ2 0.35207 0.93593 0.42115 1.00000 0.00415
BT5 0.46146 0.63436 0.28684 1.00000 0.00474
SiT1 0.21024 0.44997 0.23430 1.00000 0.00447
SiT2 0.21917 0.27475 0.52333 1.00000 0.00379
SiT3 0.69820 0.25644 0.01151 1.00000 0.00459
SiT4 0.64140 0.01946 0.23044 1.00000 0.00413
O1 0.05360 0.60321 0.18957 1.00000 0.00670
O2 0.23119 0.33833 0.09578 1.00000 0.00882
O3 0.41844 0.48704 0.31215 1.00000 0.00670
O4 0.13537 0.37210 0.36980 1.00000 0.00996
O5 0.02163 0.24270 0.56436 1.00000 0.00626
O6 0.32702 0.38060 0.64393 1.00000 0.00649
O7 0.38056 0.12747 0.49578 1.00000 0.00539
O8 0.53476 0.34395 0.87689 1.00000 0.00692
O9 0.87563 0.15555 0.93367 1.00000 0.00590
O10 0.76780 0.36672 0.13914 1.00000 0.00874
O11 0.60268 0.13512 0.08713 1.00000 0.00901
O12 0.43624 0.98117 0.24413 1.00000 0.00590
O13 0.72081 0.10006 0.38469 1.00000 0.00604
O14 0.79432 0.87507 0.17743 1.00000 0.00700
O15 0.32502 0.74622 0.35434 1.00000 0.00497
O-h16 0.09682 0.99539 0.32260 1.00000 0.00578
H 0.99300 0.96300 0.63100 1.00000 0.02100