#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$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_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX 0.01910 0.01910 0.01970 0.00960 0.00000 0.00000
CaX 0.01910 0.01910 0.01970 0.00960 0.00000 0.00000
KX 0.01910 0.01910 0.01970 0.00960 0.00000 0.00000
FeY 0.00682 0.00470 0.01074 0.00341 -0.00344 -0.00172
MgY 0.00682 0.00470 0.01074 0.00341 -0.00344 -0.00172
AlZ 0.00528 0.00555 0.00533 0.00267 -0.00007 0.00038
SiT 0.00462 0.00423 0.00521 0.00220 -0.00044 -0.00060
B 0.00520 0.00570 0.00710 0.00286 0.00034 0.00070
O1 0.01310 0.01310 0.00710 0.00655 0.00000 0.00000
O-H1 0.01310 0.01310 0.00710 0.00655 0.00000 0.00000
F1 0.01310 0.01310 0.00710 0.00655 0.00000 0.00000
O2 0.01260 0.00500 0.01270 0.00252 0.00010 0.00020
O3 0.02460 0.01200 0.00570 0.01230 0.00020 0.00008
O4 0.00715 0.01450 0.00970 0.00727 -0.00075 -0.00150
O5 0.01500 0.00726 0.00930 0.00750 0.00180 0.00088
O6 0.00930 0.00980 0.00527 0.00521 -0.00083 -0.00128
O7 0.00649 0.00625 0.00760 0.00121 -0.00103 -0.00101
O8 0.00467 0.00900 0.01180 0.00336 0.00093 0.00257
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 0.23065 0.71100 0.01930
CaX 0.00000 0.00000 0.23065 0.05000 0.01930
KX 0.00000 0.00000 0.23065 0.01000 0.01930
FeY 0.12439 0.06219 0.63110 0.07700 0.00718
MgY 0.12439 0.06219 0.63110 0.92300 0.00718
AlZ 0.29771 0.26140 0.61062 1.00000 0.00540
SiT 0.19176 0.18981 -0.00040 1.00000 0.00469
B 0.10976 0.21953 0.45395 1.00000 0.00598
O1 0.00000 0.00000 0.77160 0.54200 0.01110
O-H1 0.00000 0.00000 0.77160 0.42000 0.01110
F1 0.00000 0.00000 0.77160 0.03800 0.01110
O2 0.06098 0.12196 0.48629 1.00000 0.01097
O3 0.26378 0.13189 0.50948 1.00000 0.01269
O4 0.09353 0.18707 0.07046 1.00000 0.00963
O5 0.18512 0.09256 0.09237 1.00000 0.00968
O6 0.19549 0.18515 0.77620 1.00000 0.00792
O7 0.28536 0.28518 0.07831 1.00000 0.00766
O8 0.20954 0.27033 0.43993 1.00000 0.00851
H3 0.25920 0.12960 0.40200 1.00000 0.03400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019716