#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002826.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_9002826
loop_
_publ_author_name
'Camara, F.'
'Ottolini, L.'
'Hawthorne, F. C.'
_publ_section_title
;
 Crystal chemistry of three tourmalines by SREF, EMPA and SIMS
 Sample: Crystal 3 from a pegmatite at Minas Gerais, Brazil
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1437
_journal_page_last               1442
_journal_volume                  87
_journal_year                    2000
_chemical_compound_source        'a pegmatite at Minas Gerais, Brazil'
_chemical_formula_sum
;Al6.78 B3 Ca0.01 F0.55 Fe0.9 H3.42 K0.01 Li0.66 Mg0.6 Na0.81 O30.45 Si5.76
 Ti0.06
;
_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                   15.921
_cell_length_b                   15.921
_cell_length_c                   7.137
_cell_volume                     1566.704
_database_code_amcsd             0002915
_exptl_crystal_density_diffrn    3.084
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.01 K.01 Na.81 Al6.78 Mg.6 Ti.06 Fe.9 Li.66 Si5.76 B3 O30.45 F.55 H3.42'
_cod_database_code               9002826
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
CaX 0.00000 0.00000 0.81890 0.01000 ? Ca 0
KX 0.00000 0.00000 0.81890 0.01000 ? K 0
NaX 0.00000 0.00000 0.81890 0.81000 ? Na 0
AlY 0.06220 0.93780 0.42420 0.26000 ? Al 0
MgY 0.06220 0.93780 0.42420 0.20000 ? Mg 0
TiY 0.06220 0.93780 0.42420 0.02000 ? Ti 0
FeY 0.06220 0.93780 0.42420 0.30000 ? Fe 0
LiY 0.06220 0.93780 0.42420 0.22000 ? Li 0
AlZ 0.26110 0.29780 0.44140 1.00000 ? Al 0
Si 0.18990 0.19190 0.05290 0.96000 ? Si 0
B 0.89020 0.10980 0.59770 1.00000 ? B 0
O1 0.00000 0.00000 0.27140 0.03000 ? O 0
O-H1 0.00000 0.00000 0.27140 0.42000 ? O 1
F1 0.00000 0.00000 0.27140 0.55000 ? F 0
O2 0.93890 0.06110 0.56870 1.00000 ? O 0
O-H3 0.13430 0.86570 0.54320 1.00000 ? O 1
O4 0.90680 0.09320 0.98220 1.00000 ? O 0
O5 0.09320 0.90680 0.96030 1.00000 ? O 0
O6 0.18700 0.19710 0.27680 1.00000 ? O 0
O7 0.28570 0.28550 0.97270 1.00000 ? O 0
O8 0.27060 0.20990 0.61150 1.00000 ? O 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:24+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002915
