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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/1/54/18/1541870.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_1541870
loop_
_publ_author_name
'Shields, K.G.'
'van der Zee, J.J.'
'Kennard, C.H.L.'
_publ_section_title
;
 Thallium hexaaquacopper(II) sulfate, Cu H12 O14 S2 Tl2 (neutron)
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              371
_journal_page_last               373
_journal_volume                  1
_journal_year                    1972
_chemical_formula_sum            'Cu H12 O14 S2 Tl2'
_chemical_name_systematic        'Tl2 Cu (H2 O)6 (S O4)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.6
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.27
_cell_length_b                   12.39
_cell_length_c                   6.22
_cell_volume                     688.083
_citation_journal_id_ASTM        CSCMCS
_cod_data_source_file            Shields_CSCMCS_1972_1195.cif
_cod_data_source_block           H12Cu1O14S2Tl2
_cod_original_cell_volume        688.0833
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H12 Cu1 O14 S2 Tl2'
_cod_database_code               1541870
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
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
O3 O-2 0.2649 0.0705 0.6057 1 0.0
O7 O-2 -0.0007 -0.0644 0.287 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
O4 O-2 0.3675 0.1687 0.9472 1 0.0
O5 O-2 0.1542 0.1084 0.1592 1 0.0
H5 H+1 -0.0953 -0.0595 0.3302 1 0.0
H4 H+1 -0.1677 0.1906 -0.0019 1 0.0
O2 O-2 0.5292 0.0723 0.7653 1 0.0
H1 H+1 0.2012 0.091 0.3171 1 0.0
Tl1 Tl+1 0.1191 0.3545 0.3493 1 0.0
H2 H+1 0.233 0.1227 0.0854 1 0.0
S1 S+6 0.3917 0.1368 0.7301 1 0.0
H6 H+1 0.033 -0.1413 0.3149 1 0.0
H3 H+1 -0.2883 0.1002 -0.0723 1 0.0
O6 O-2 -0.1881 0.1172 0.031 1 0.0
O1 O-2 0.403 0.2343 0.5988 1 0.0
