#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017193.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_9017193
loop_
_publ_author_name
'Gadas, P.'
'Novak, M.'
'Cempirek, J.'
'Filip, J.'
'Galiova, M. V.'
'Groat, L. A.'
'Vsiansky, D.'
_publ_section_title
;
 Mineral assemblages, compositional variation, and crystal structure of feruvitic
 tourmaline from a contaminated anatectic pegmatite at Mirosov near Strazek,
 Moldanubian zone, Czech Republic
 Note: site occupancies from electron density approximation
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              285
_journal_page_last               301
_journal_volume                  52
_journal_year                    2014
_chemical_compound_source        'Mirosov, Moldanubian zone, Czech Republic'
_chemical_formula_sum
'Al5.592 B3 Ca0.494 F0.06 Fe2.472 H4.648 Mg0.939 Mn0.03 Na0.451 O30.94 Si5.88 Ti0.084 Zn0.006'
_chemical_name_mineral           Feruvite
_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_length_a                   16.0047
_cell_length_b                   16.0047
_cell_length_c                   7.2120
_cell_volume                     1599.858
_database_code_amcsd             0020667
_exptl_crystal_density_diffrn    3.258
_cod_data_source_file            inputs/fixed/downloads/07/07405.cif
_cod_data_source_block           07405
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.494 Na.451 Fe2.472 Mg.939 Al5.592 Ti.084 Mn.03 Zn.006 Si5.88 B3 O30.94 F.06 H4.648'
_cod_database_code               9017193
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
Ca 0.00000 0.00000 0.21562 0.49400 0.01470
Na 0.00000 0.00000 0.21562 0.45100 0.01470
FeY 0.12145 0.06072 0.63711 0.69800 0.00735
MgY 0.12145 0.06072 0.63711 0.14100 0.00735
AlY 0.12145 0.06072 0.63711 0.12200 0.00735
TiY 0.12145 0.06072 0.63711 0.02800 0.00735
MnY 0.12145 0.06072 0.63711 0.01000 0.00735
ZnY 0.12145 0.06072 0.63711 0.00200 0.00735
AlZ 0.29821 0.26149 0.61103 0.85100 0.00476
FeZ 0.29821 0.26149 0.61103 0.06300 0.00476
MgZ 0.29821 0.26149 0.61103 0.08600 0.00476
SiT 0.19176 0.19013 0.00000 0.98000 0.00432
AlT 0.19176 0.19013 0.00000 0.02000 0.00432
B 0.11020 0.22040 0.45220 1.00000 0.00600
O1 0.00000 0.00000 0.78670 0.98500 0.01860
F1 0.00000 0.00000 0.78670 0.01500 0.01860
O2 0.06085 0.12169 0.47600 1.00000 0.01060
O3 0.26752 0.13376 0.51154 0.98500 0.01124
F3 0.26752 0.13376 0.51154 0.01500 0.01124
O4 0.09233 0.18466 0.07091 1.00000 0.00881
O5 0.18308 0.09154 0.09101 1.00000 0.00908
O6 0.19644 0.18751 -0.22206 1.00000 0.00735
O7 0.28480 0.28448 0.07979 1.00000 0.00767
O8 0.20935 0.27013 0.44104 1.00000 0.00898
H3 0.26100 0.13070 0.39000 0.66400 0.06700
H1 0.00000 0.00000 0.89800 0.66400 0.34000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020667
