#------------------------------------------------------------------------------
#$Date: 2018-07-04 06:20:46 +0300 (Wed, 04 Jul 2018) $
#$Revision: 208816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544625
loop_
_publ_author_name
'Nishio-Hamane, D.'
'Minakawa, T.'
'Yamaura, J.-I.'
'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_formula_sum            'Al7 B3 Ca Fe3 H4 O31 Si5'
_chemical_name_common            'CaFe3Al6(Si5Al)18)(BO3)3(OH)3(OH) adachiite'
_chemical_name_mineral           adachiite
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.9290(2)
_cell_length_b                   15.9290(2)
_cell_length_c                   7.1830(1)
_cell_volume                     1578.39(4)
_cod_data_source_file            adachiite.cif
_cod_data_source_block           adachiite
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-04
;
_cod_original_formula_sum        'Ca Fe3 Al7 Si5 B3 H4 O31'
_cod_database_code               1544625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
X 1.0 0.000000 0.000000 0.2081(4) Uiso 0.017344 X
Y 1.0 0.12224(5) 0.06112(2) 0.63623(14) Uiso 0.008340 Y
Z 1.0 0.29794(5) 0.26128(5) 0.60922(14) Uiso 0.005978 Z
T 1.0 0.19255(5) 0.19060(5) 0.000000 Uiso 0.005891 T
B 1.0 0.10990(13) 0.2198(4) 0.4491(5) Uiso 0.006989 B
O1 1.0 0.000000 0.000000 0.7832(9) Uiso 0.025111 O
H1 1.0 0.000000 0.000000 0.915(3) Uiso 0.025000 H
O2 1.0 0.06050(10) 0.1210(2) 0.4776(5) Uiso 0.014500 O
O3 1.0 0.2673(2) 0.13366(11) 0.5076(4) Uiso 0.011100 O
H3 1.0 0.272(4) 0.136(2) 0.377(3) Uiso 0.011100 H
O4 1.0 0.09253(11) 0.1851(2) 0.0714(4) Uiso 0.014178 O
O5 1.0 0.1841(2) 0.09203(12) 0.0946(4) Uiso 0.013967 O
O6 1.0 0.19684(13) 0.18670(13) 0.7736(4) Uiso 0.008722 O
O7 1.0 0.28708(12) 0.28653(12) 0.0786(4) Uiso 0.008322 O
O8 1.0 0.20900(13) 0.26973(14) 0.4381(4) Uiso 0.008922 O
