#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005457.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_9005457
loop_
_publ_author_name
'Kahlenberg, V.'
'Velickov, B.'
_publ_section_title
;
 Structural investigations on a synthetic alkali-free
 hydrogen-deficient Fe-tourmaline (foitite)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              947
_journal_page_last               953
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Al7.419 B3 Fe1.581 H3.58 O31 Si6'
_chemical_name_mineral           Foitite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.964
_cell_length_b                   15.964
_cell_length_c                   7.119
_cell_volume                     1571.206
_exptl_crystal_density_diffrn    3.136
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6454'
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig 'Fe1.581 Al7.419 Si6 B3 O31 H3.58'
_cod_database_code               9005457
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
FeY 0.93780 0.06220 0.55190 0.52700 0.00900
AlY 0.93780 0.06220 0.55190 0.47300 0.00900
AlZ 0.73850 0.70200 0.53650 1.00000 0.00600
SiT 0.81040 0.80830 0.92820 1.00000 0.00800
B 0.11020 0.88980 0.38170 1.00000 0.00800
O1 0.00000 0.00000 0.70370 0.42000 0.02700
O-H1 0.00000 0.00000 0.70370 0.58000 0.02700
O2 0.06190 0.93810 0.42040 1.00000 0.01600
O-h3 0.86730 0.13270 0.43330 1.00000 0.01300
O4 0.09430 0.90570 0.99530 1.00000 0.01200
O5 0.90510 0.09490 0.01940 1.00000 0.01100
O6 0.81380 0.80270 0.70180 1.00000 0.00900
O7 0.71390 0.71460 0.00470 1.00000 0.00800
O8 0.72920 0.79010 0.36660 1.00000 0.00900
H3 0.86900 0.13100 0.30000 1.00000 0.03000