#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017504.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_9017504
loop_
_publ_author_name
'Nishio-Hamane D'
'Minakawa, T.'
'Yamaura, J.'
'Oyama, T.'
'Ohnishi, M.'
'Shimobayashi, N.'
_publ_section_title
;
 Adachiite, a Si-poor member of the tourmaline supergroup from the Kiura mine,
 Oita Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              74
_journal_page_last               78
_journal_volume                  109
_journal_year                    2014
_chemical_compound_source
'Kiura mine, Saiki City, Oita Prefecture, Japan'
_chemical_formula_sum
'Al7.47 B3 Ca0.62 Fe1.72 H4 Mg0.6 Na0.28 O31 Si5.15 Ti0.06'
_chemical_name_mineral           Adachiite
_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                   15.9290
_cell_length_b                   15.9290
_cell_length_c                   7.1830
_cell_formula_units_Z            3
_cell_volume                     1578.387
_database_code_amcsd             0020449
_exptl_crystal_density_diffrn    3.230
_cod_data_source_file            inputs/fixed/downloads/16/16199.cif
_cod_data_source_block           16199
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.62 Na.28 Fe1.72 Al7.47 Mg.6 Ti.06 Si5.15 B3 O31 H4'
_cod_database_code               9017504
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
Ca1 0.00000 0.00000 0.20810 0.62000 0.01740
Na1 0.00000 0.00000 0.20810 0.28000 0.01740
Fe1 0.12224 0.06112 0.63623 0.52667 0.00832
Al1 0.12224 0.06112 0.63623 0.27000 0.00832
Mg1 0.12224 0.06112 0.63623 0.18333 0.00832
Ti1 0.12224 0.06112 0.63623 0.02000 0.00832
Al2 0.29794 0.26128 0.60922 0.96833 0.00601
Fe2 0.29794 0.26128 0.60922 0.02333 0.00601
Mg2 0.29794 0.26128 0.60922 0.00834 0.00601
Si3 0.19255 0.19060 0.00000 0.85833 0.00587
Al3 0.19255 0.19060 0.00000 0.14167 0.00587
B 0.10990 0.21980 0.44910 1.00000 0.00700
O1 0.00000 0.00000 0.78320 1.00000 0.02500
H1 0.00000 0.00000 0.91500 1.00000 0.02500
O2 0.06050 0.12100 0.47760 1.00000 0.01450
O3 0.26730 0.13366 0.50760 1.00000 0.01110
H3 0.27200 0.13600 0.37700 1.00000 0.01100
O4 0.09253 0.18510 0.07140 1.00000 0.01420
O5 0.18410 0.09203 0.09460 1.00000 0.01400
O6 0.19684 0.18670 0.77360 1.00000 0.00870
O7 0.28708 0.28653 0.07860 1.00000 0.00830
O8 0.20900 0.26973 0.43810 1.00000 0.00890
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020449
