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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/42/1534250.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_1534250
loop_
_publ_author_name
'Belokoneva, E.L.'
'Stefanovich, S.Yu.'
'Ivanova, A.G.'
'Dimitrova, O.V.'
'Kurazhkovskaya, V.S.'
_publ_section_title
;
 New Ln (B6 O9 (O H)3) (Ln= Sm- Lu) borates: structure properties, and
 structural relation to cationic Li4 (B7 O12) Cl conductors (Li-boracites)
;
_journal_name_full               Kristallografiya
_journal_page_first              681
_journal_page_last               691
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'B6 Gd H3 O12'
_chemical_name_systematic        'Gd (B6 O9 (O H)3)'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.41
_cell_length_b                   8.41
_cell_length_c                   20.72
_cell_volume                     1269.148
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Belokoneva_KRISAJ_2004_534.cif
_cod_data_source_block           H3B6Gd1O12
_cod_original_formula_sum        'H3 B6 Gd1 O12'
_cod_database_code               1534250
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
B2 B+3 0.24 0.007 0.1355 1 0.0
O2 O-2 0.4243 0.009 0.8531 1 0.0
O1 O-2 0.425 0.158 0.2603 1 0.0
O3 O-2 0.0915 0.225 0.0841 1 0.0
O4 O-2 0.138 0.334 0.3015 1 0.0
B1 B+3 0.37 0.037 0.9176 1 0.0
Gd1 Gd+3 0 0 0 1 0.0
