#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/36/8103642.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_8103642
loop_
_publ_author_name
'Werthmann, U.'
'Glinnemann, J.'
'Gies, H.'
'Hahn, T.'
_publ_section_title
;
 Cd3 B7 O13 (O H) - a new synthetic hydroxy boracite
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              393
_journal_page_last               396
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'B7 Cd3 H O14'
_chemical_name_systematic        'Cd3 (B7 O13) (O H)'
_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                   8.8109
_cell_length_b                   8.8109
_cell_length_c                   21.4572
_cell_volume                     1442.594
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Werthmann_ZEKRDZ_2000_814.cif
_cod_data_source_block           H1B7Cd3O14
_cod_original_formula_sum        'H1 B7 Cd3 O14'
_cod_database_code               8103642
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
Cd1 Cd+2 0.1357 0.27463 0.3215 1 0.0
O5 O-2 0.1949 0.9816 0.9138 1 0.0
O4 O-2 0.2829 0.262 0.9604 1 0.0
O6 O-2 0.7024 0.7864 0.0231 1 0.0
B2 B+3 0.1003 0.8983 0.9717 1 0.0
O2 O-2 0 0 0.9874 1 0.0
B3 B+3 0 0 0.0958 1 0.0
O3 O-2 0.837 0.9991 0.1053 1 0.0
O1 O-2 0 0 0.2761 1 0.0
B1 B+3 0.1603 0.8316 0.0849 1 0.0
