#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014927.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_9014927
loop_
_publ_author_name
'Bacik, P.'
'Uher, P.'
'Ertl, A.'
'Jonsson, E.'
'Nysten, P.'
'Kanicky, V.'
'Vaculovic, T.'
_publ_section_title
;
 Zoned REE-enriched dravite from a granitic pegmatite in Forshammar Bergslagen
 Province, Sweden: An EMPA, XRD and LA-ICP-MS study
 Sample: TSW an3 (rim)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              825
_journal_page_last               841
_journal_paper_doi               10.3749/canmin.50.4.825
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'Forshammar Bergslagen Province, Sweden'
_chemical_formula_sum
'Al6 B3 Ca0.05 F0.038 Fe0.231 H3.42 K0.01 Mg2.769 Na0.711 O30.962 Si6'
_chemical_name_mineral           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_formula_units_Z            3
_cell_length_a                   15.921
_cell_length_b                   15.921
_cell_length_c                   7.175
_cell_volume                     1575.046
_database_code_amcsd             0019716
_exptl_crystal_density_diffrn    3.040
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.711 Ca.05 K.01 (Fe.231 Mg2.769) Al6 Si6 B3 O30.962 F.038 H3.42'
_cod_database_code               9014927
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 0.23065 0.71100 0.01930 Na 0
CaX 0.00000 0.00000 0.23065 0.05000 0.01930 Ca 0
KX 0.00000 0.00000 0.23065 0.01000 0.01930 K 0
FeY 0.12439 0.06219 0.63110 0.07700 0.00718 Fe 0
MgY 0.12439 0.06219 0.63110 0.92300 0.00718 Mg 0
AlZ 0.29771 0.26140 0.61062 1.00000 0.00540 Al 0
SiT 0.19176 0.18981 -0.00040 1.00000 0.00469 Si 0
B 0.10976 0.21953 0.45395 1.00000 0.00598 B 0
O1 0.00000 0.00000 0.77160 0.54200 0.01110 O 0
O-H1 0.00000 0.00000 0.77160 0.42000 0.01110 O 1
F1 0.00000 0.00000 0.77160 0.03800 0.01110 F 0
O2 0.06098 0.12196 0.48629 1.00000 0.01097 O 0
O3 0.26378 0.13189 0.50948 1.00000 0.01269 O 0
O4 0.09353 0.18707 0.07046 1.00000 0.00963 O 0
O5 0.18512 0.09256 0.09237 1.00000 0.00968 O 0
O6 0.19549 0.18515 0.77620 1.00000 0.00792 O 0
O7 0.28536 0.28518 0.07831 1.00000 0.00766 O 0
O8 0.20954 0.27033 0.43993 1.00000 0.00851 O 0
H3 0.25920 0.12960 0.40200 1.00000 0.03400 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
;
2023-05-10T18:55:37+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 0019716
