#------------------------------------------------------------------------------
#$Date: 2016-10-25 11:17:02 +0200 (mar 25 de oct de 2016) $
#$Revision: 187550 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/36/8103603.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_8103603
loop_
_publ_author_name
'Woller, K.H.'
'Heller, G.'
_publ_section_title
;
 Roentgenstrukturanalysen an wasserhaltigen Thalliumpolyboraten II. Die
 Struktur von Tl (B5 O6 (O H)4) (H2 O)2
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              159
_journal_page_last               166
_journal_volume                  156
_journal_year                    1981
_chemical_formula_sum            'B5 H8 O12 Tl'
_chemical_name_systematic        'Tl (B5 O6 (O H)4) (H2 O)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.16
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.275
_cell_length_b                   7.155
_cell_length_c                   13.928
_cell_volume                     1120.648
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Woller_ZEKRDZ_1981_424.cif
_cod_data_source_block           H8B5O12Tl1
_cod_original_formula_sum        'H8 B5 O12 Tl1'
_cod_database_code               8103603
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
_atom_site_attached_hydrogens
O1 O-2 0.6675 0.173 0.3409 1 0.0 0
O10 O-2 0.989 0.386 0.1831 1 0.0 1
Tl1 Tl+1 0.25564 0.24696 0.40881 1 0.0 0
O6 O-2 0.0055 0.354 0.3516 1 0.0 0
B3 B+3 0.5686 0.52 0.3726 1 0.0 0
B1 B+3 0.7518 0.334 0.3506 1 0.0 0
O12 O-2 0.7189 0.151 0.1002 1 0.0 2
B2 B+3 0.5501 0.189 0.3502 1 0.0 0
O2 O-2 0.689 0.51 0.3676 1 0.0 0
O4 O-2 0.8159 0.348 0.2638 1 0.0 0
O3 O-2 0.835 0.294 0.4358 1 0.0 0
O9 O-2 0.0302 0.28 0.5125 1 0.0 1
O7 O-2 0.4731 0.048 0.3475 1 0.0 1
O8 O-2 0.518 0.689 0.3905 1 0.0 1
O11 O-2 0.2264 0.344 0.2111 1 0.0 2
B4 B+3 0.9528 0.311 0.435 1 0.0 0
B5 B+3 0.9348 0.362 0.2664 1 0.0 0
O5 O-2 0.4991 0.363 0.365 1 0.0 0
