#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015599.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_9015599
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Dravite 32008
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source
'Bronson Station, Hastings Co., Ontario, Canada'
_chemical_formula_sum
'Al5.47 B3 Ca0.35 F0.44 Fe1.1 H3.21 Li0.039 Mg2.35 Na0.55 O30.56 Si5.98 Ti0.05'
_chemical_name_mineral           Fluor-dravite
_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                   15.981
_cell_length_b                   15.981
_cell_length_c                   7.210
_cell_volume                     1594.681
_database_code_amcsd             0018790
_exptl_crystal_density_diffrn    3.113
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.55 Ca.35 Mg2.35 Li.039 Fe1.1 Al5.47 Ti.05 Si5.98 B3 F.44 O30.56 H3.21'
_cod_database_code               9015599
loop_
_space_group_symop_operation_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
NaX 0.00000 0.00000 0.22710 0.55000 0.01690
CaX 0.00000 0.00000 0.22710 0.35000 0.01690
MgY 0.12388 0.06194 0.63340 0.63000 0.00760
LiY 0.12388 0.06194 0.63340 0.01300 0.00760
Fe2Y 0.12388 0.06194 0.63340 0.15000 0.00760
Fe3Y 0.12388 0.06194 0.63340 0.20330 0.00760
AlZ 0.29802 0.26169 0.61240 0.91170 0.00490
FeZ 0.29802 0.26169 0.61240 0.00670 0.00490
MgZ 0.29802 0.26169 0.61240 0.07670 0.00490
TiZ 0.29802 0.26169 0.61240 0.00500 0.00490
SiT 0.19178 0.19007 0.00000 0.99670 0.00470
TiT 0.19178 0.19007 0.00000 0.00330 0.00470
B 0.10980 0.21960 0.45310 1.00000 0.00700
F1 0.00000 0.00000 0.77660 0.44000 0.01560
O-H1 0.00000 0.00000 0.77660 0.21000 0.01560
O1 0.00000 0.00000 0.77660 0.35000 0.01560
O2 0.06095 0.12190 0.47820 1.00000 0.01010
O3 0.26726 0.13363 0.51220 1.00000 0.01110
O4 0.09254 0.18508 0.07060 1.00000 0.00910
O5 0.18280 0.09140 0.09130 1.00000 0.00960
O6 0.19620 0.18690 0.77790 1.00000 0.00840
O7 0.28486 0.28434 0.08020 1.00000 0.00830
O8 0.20950 0.27020 0.44220 1.00000 0.00940
H3 0.26000 0.13000 0.40900 1.00000 0.01000