#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015090.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_9015090
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: Elbaite 55224
;
_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        'Minas Gerais, Brazil'
_chemical_formula_sum
'Al7.53 B3.18 Ca0.03 F0.63 Fe0.03 H3.33 Li1.02 Mn0.39 Na0.66 O30.36 Si5.82'
_chemical_name_mineral           Fluor-elbaite
_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_formula_units_Z            3
_cell_length_a                   15.846
_cell_length_b                   15.846
_cell_length_c                   7.119
_cell_volume                     1548.064
_database_code_amcsd             0018794
_exptl_crystal_density_diffrn    3.053
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.66 Ca.03 Al7.53 Li1.02 Mn.39 Fe.03 Si5.82 B3.18 F.63 O30.36 H3.33'
_cod_database_code               9015090
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.23390 0.66000 0.02520 Na 0
CaX 0.00000 0.00000 0.23390 0.03000 0.02520 Ca 0
AlY 0.93857 0.06143 0.62980 0.51000 0.00960 Al 0
LiY 0.93857 0.06143 0.62980 0.34000 0.00960 Li 0
MnY 0.93857 0.06143 0.62980 0.13000 0.00960 Mn 0
FeY 0.93857 0.06143 0.62980 0.01000 0.00960 Fe 0
AlZ 0.29710 0.26043 0.61060 1.00000 0.00650 Al 0
SiT 0.19196 0.18989 0.00000 0.97000 0.00540 Si 0
BT 0.19196 0.18989 0.00000 0.03000 0.00540 B 0
B 0.10930 0.89070 0.45410 1.00000 0.00740 B 0
F1 -0.00950 0.00950 0.78180 0.21000 0.00740 F 0
O-H1 -0.00950 0.00950 0.78180 0.11000 0.00740 O 1
O1 -0.00950 0.00950 0.78180 0.01000 0.00740 O 0
O2 0.06088 0.93912 0.48560 1.00000 0.01710 O 0
O3 0.26680 0.13340 0.50950 1.00000 0.01240 O 0
O4 0.09335 0.18670 0.07110 1.00000 0.00930 O 0
O5 0.18708 0.09354 0.09410 1.00000 0.00980 O 0
O6 0.19650 0.18620 0.77420 1.00000 0.00830 O 0
O7 0.28620 0.28600 0.07890 1.00000 0.00740 O 0
O8 0.20970 0.27030 0.44010 1.00000 0.00870 O 0
H3 0.26600 0.13300 0.41700 1.00000 0.00200 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:46+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018794