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#$Date: 2019-12-25 10:00:29 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556735.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_1556735
loop_
_publ_author_name
'Lussier, A.'
'Ball, N.A.'
'Hawthorne, F.C.'
'Henry, D.J.'
'Shimizu, R.'
'Ogasawara, Y.'
'Ota, T.'
_publ_section_title
;
 Maruyamaite, K(MgAl2)(Al5Mg)Si6O18(BO3)3O, a potassium-dominant
 tourmaline from the ultrahigh-pressure Kokchetav massif, northern
 Kazakhstan: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              355
_journal_page_last               361
_journal_paper_doi               10.2138/am-2016-5359
_journal_volume                  101
_journal_year                    2016
_chemical_formula_sum            'Al7 B3 K Mg2 O28 Si6'
_chemical_name_common            'New structure'
_chemical_name_mineral           'maruyamaite, K-rich tourmaline'
_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                   15.955(10)
_cell_length_b                   15.955(10)
_cell_length_c                   7.227(4)
_cell_volume                     1593.2(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            maruyamaite.cif
_cod_data_source_block           Maruyamaite
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'K Mg2 Al7 Si6 B3 O28'
_cod_database_code               1556735
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
XK 0.5300 0.000000 0.000000 0.2206(2) Uiso 0.0178(5) K
XNa 0.1900 0.000000 0.000000 0.2206(2) Uiso 0.0178(5) Na
XCa 0.2600 0.000000 0.000000 0.2206(2) Uiso 0.0178(5) Ca
YMg 0.3970 0.12420(5) 0.06210(3) 0.63605(12) Uiso 0.0117(2) Mg
YFe2 0.1830 0.12420(5) 0.06210(3) 0.63605(12) Uiso 0.0117(2) Fe
YFe3 0.0170 0.12420(5) 0.06210(3) 0.63605(12) Uiso 0.0117(2) Fe
YAl 0.3570 0.12420(5) 0.06210(3) 0.63605(12) Uiso 0.0117(2) Al
YTi 0.0470 0.12420(5) 0.06210(3) 0.63605(12) Uiso 0.0117(2) Ti
ZAl 0.8330 0.29818(4) 0.26169(4) 0.61244(11) Uiso 0.00684(13) Al
ZMg 0.1660 0.29818(4) 0.26169(4) 0.61244(11) Uiso 0.00684(13) Mg
TSi 0.9950 0.19192(3) 0.19010(3) 0.000000 Uiso 0.00633(12) Si
TAl 0.0050 0.19192(3) 0.19010(3) 0.000000 Uiso 0.00633(12) Al
B 1.0 0.10985(11) 0.2197(2) 0.4561(4) Uiso 0.0079(5) B
O1 1.0 0.000000 0.000000 0.7753(5) Uiso 0.0136(7) O
O2 1.0 0.06089(8) 0.12178(15) 0.4875(3) Uiso 0.0136(4) O
O3 1.0 0.26395(18) 0.13197(9) 0.5127(3) Uiso 0.0151(4) O
O4 1.0 0.09278(8) 0.18556(15) 0.0708(3) Uiso 0.0107(4) O
O5 1.0 0.18438(16) 0.09219(8) 0.0920(3) Uiso 0.0108(4) O
O6 1.0 0.19555(10) 0.18571(10) 0.7784(2) Uiso 0.0098(3) O
O7 1.0 0.28470(10) 0.28492(9) 0.07961(19) Uiso 0.0091(3) O
O8 1.0 0.20934(10) 0.26999(11) 0.4420(2) Uiso 0.0106(3) O
