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#$Date: 2016-10-25 12:17:02 +0300 (Tue, 25 Oct 2016) $
#$Revision: 187550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/34/8103475.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_8103475
loop_
_publ_author_name
'Behm, H.'
'Smykalla, C.'
_publ_section_title
;
 Crystal and molecular structure of
 tetrathalliummonocopper(Cyclo-octahydroxooctacosaoxooctadec
 borato)dicuprate(II) decahydrate, Tl4 Cu (Cu2 B18 O28 (O H)8 ) * 10 H2 O
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              63
_journal_page_last               70
_journal_volume                  183
_journal_year                    1988
_chemical_formula_sum            'B18 Cu3 O44 Tl4'
_chemical_name_systematic        'Tl4 Cu (Cu2 B18 O28 (O H)8) (H2 O)10'
_space_group_IT_number           38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.836
_cell_length_b                   24.933
_cell_length_c                   7.482
_cell_volume                     2394.539
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            boron0-1_569.cif
_cod_data_source_block           B18Cu3O44Tl4
_cod_database_code               8103475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x,y+1/2,z+1/2
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
B4 B+3 0.2491 0.143 -0.2147 1 0.0 0
Tl1 Tl+1 0 0.20559 -0.4372 1 0.0 0
B5 B+3 0.213 0.1859 0.2186 1 0.0 0
O2 O-2 -0.1088 0.1117 0.0267 1 0.0 0
O11 O-2 0.3632 0.5 0.294 1 0.0 2
B3 B+3 0.1014 0.1691 -0.036 1 0.0 0
O3 O-2 0.235 0.0474 0.1429 1 0.0 0
O12 O-2 0.375 0.0604 0.4198 1 0.0 2
O5 O-2 0.2779 0.1003 -0.1049 1 0.0 0
Tl2 Tl+1 0.5 0.37944 0.6293 1 0.0 0
Cu1 Cu+2 0 0.06 -0.0001 1 0.0 0
O9 O-2 0.2536 0.2817 -0.1463 1 0.0 1
O6 O-2 0.3124 0.1483 -0.3766 1 0.0 1
O7 O-2 0.172 0.1785 -0.1871 1 0.0 0
B2 B+3 0.2178 0.0979 0.0625 1 0.0 0
O1 O-2 0.1 0 -0.0071 1 0.0 0
B1 B+3 0.1875 0 0.0912 1 0.0 0
O10 O-2 0.1349 0.203 0.118 1 0.0 0
O13 O-2 0.5 0.4116 0.229 1 0.0 2
O8 O-2 0.263 0.1378 0.1914 1 0.0 0
Cu2 Cu+2 0.5 0 0.5653 1 0.0 0
O4 O-2 0 0.1848 -0.0918 1 0.0 0
