#------------------------------------------------------------------------------
#$Date: 2018-07-04 06:20:46 +0300 (Wed, 04 Jul 2018) $
#$Revision: 208816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544862.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_1544862
loop_
_publ_author_name
'Sugiyama, K.'
'Arima, H.'
'Konno, H.'
'Kawamata, T.'
_publ_section_title
;
 Distribution of Mn in pink elbaitic tourmaline from Mogok, Myanmar
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               8
_journal_volume                  111
_journal_year                    2016
_chemical_formula_sum            'Al8.4 B3.42 H3 Li0.6 Na0.7 O31 Si5.58'
_chemical_name_common
Na0.70(Li0.60Al2.40)Al6(BO3)3(Si5.58B0.42O18)(OH)3O
_chemical_name_mineral           'elbaitic tourmaline'
_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                   15.816(1)
_cell_length_b                   15.816(1)
_cell_length_c                   7.0944(6)
_cell_volume                     1536.88(19)
_cod_data_source_file            elbaitic_tourmaline.cif
_cod_data_source_block           elbaitic_tourmaline
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-04
;
_cod_original_formula_sum        'Na0.70 Li0.6 Al8.4 B3.42 Si5.58 O31 H3'
_cod_database_code               1544862
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 0.7000 0.000000 0.000000 0.8470(7) Uiso 0.021667 Na
Y 0.8000 0.06065(5) -0.06065(5) 0.4346(2) Uiso 0.008756 Al
Y 0.2000 0.06065(5) -0.06065(5) 0.4346(2) Uiso 0.008756 Li
Z 1.0 0.26032(5) 0.29688(5) 0.46263(11) Uiso 0.006078 Al
T 0.9300 0.18964(5) 0.19153(4) 0.07148(10) Uiso 0.004933 Si
T 0.0700 0.18964(5) 0.19153(4) 0.07148(10) Uiso 0.004933 B
B 1.0 0.89104(13) -0.89104(13) 0.6176(5) Uiso 0.006411 B
O1 1.0 0.000000 0.000000 0.2937(7) Uiso 0.022178 O
O2 1.0 0.93976(9) -0.93976(9) 0.5813(4) Uiso 0.014056 O
O3 1.0 0.13128(10) -0.13128(10) 0.5642(4) Uiso 0.012111 O
O4 1.0 0.90600(10) -0.90600(10) -0.0013(4) Uiso 0.010856 O
O5 1.0 0.09359(10) -0.09359(10) -0.0233(4) Uiso 0.010422 O
O6 1.0 0.18445(13) 0.19485(12) 0.2967(4) Uiso 0.007911 O
O7 1.0 0.28584(11) 0.28583(12) -0.0054(2) Uiso 0.007133 O
O8 1.0 0.27000(13) 0.20952(13) 0.6331(2) Uiso 0.007722 O
H3 1.0 0.129(2) -0.129(2) 0.691(9) Uiso 0.018000 H
