#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016766.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_9016766
loop_
_publ_author_name
'Hawthorne, F. C.'
'MacDonald, D. J.'
'Burns, P. C.'
_publ_section_title
;
 Reassignment of cation site occupancies in tourmaline: Al-Mg disorder in the
 crystal structure of dravite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              265
_journal_page_last               270
_journal_volume                  78
_journal_year                    1993
_chemical_compound_source        'Osarar, Narok District, Kenya'
_chemical_formula_sum
'Al6.078 B3 Ca0.009 Cr0.006 Fe0.612 H4 K0.014 Mg2.274 Mn0.003 Na0.814 O34 Si6 Ti0.03'
_chemical_name_mineral           Dravite
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_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                   15.947
_cell_length_b                   15.947
_cell_length_c                   7.214
_cell_volume                     1588.784
_database_code_amcsd             0001551
_exptl_crystal_density_diffrn    3.211
_cod_data_source_file            inputs/fixed/downloads/01/01581.cif
_cod_data_source_block           01581
_cod_original_cell_volume        1588.783
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.814 K.014 Ca.009 Ti.03 Cr.006 Fe.612 Mn.003 Mg2.274 Al6.078 Si6 B3 (O34 H4)'
_cod_database_code               9016766
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_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.15920 0.81400 Na 0
KX 0.00000 0.00000 0.15920 0.01400 K 0
CaX 0.00000 0.00000 0.15920 0.00900 Ca 0
TiY 0.93867 0.06133 0.56430 0.01000 Ti 0
CrY 0.93867 0.06133 0.56430 0.00200 Cr 0
FeY 0.93867 0.06133 0.56430 0.20400 Fe 0
MnY 0.93867 0.06133 0.56430 0.00100 Mn 0
MgY 0.93867 0.06133 0.56430 0.45000 Mg 0
AlY 0.93867 0.06133 0.56430 0.33400 Al 0
AlZ 0.73849 0.70217 0.53860 0.84600 Al 0
MgZ 0.73849 0.70217 0.53860 0.15400 Mg 0
SiT 0.81018 0.80835 0.92800 1.00000 Si 0
B 0.11000 0.89000 0.38190 1.00000 B 0
O-H1 0.00000 0.00000 0.69890 1.00000 O 1
O2 0.06109 0.93891 0.41560 1.00000 O 0
O-H3 0.86947 0.13053 0.43810 1.00000 O 1
O4 0.09300 0.90601 0.99890 1.00000 O 0
O5 0.90733 0.09267 0.02120 1.00000 O 0
O6 0.81568 0.80578 0.70590 1.00000 O 0
O7 0.71512 0.71494 0.00590 1.00000 O 0
O8 0.73016 0.79077 0.36740 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:22+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 0001551
