#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/65/2106503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106503
loop_
_publ_author_name
'Faggiani, R.'
'Brown, I.D.'
_publ_section_title
;
 Thallium(III) trinitrate trihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1675
_journal_page_last               1676
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'H6 N3 O12 Tl'
_chemical_name_systematic        'Tl (N O3)3 (H2 O)3'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.821
_cell_length_b                   11.821
_cell_length_c                   10.889
_cell_volume                     1317.732
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Faggiani_ACBCAR_1978_965.cif
_cod_data_source_block           H6N3O12Tl1
_cod_original_formula_sum        'H6 N3 O12 Tl1'
_cod_database_code               2106503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
-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
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
-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
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
H2 H+1 0.5357 0.766 0.1134 1 0.0
O4 O-2 0.4947 0.7811 0.0473 1 0.0
Tl1 Tl+3 0 0 0.23921 1 0.0
O2 O-2 0.8945 0.8227 0.1109 1 0.0
O1 O-2 0.6897 0.6958 0.0654 1 0.0
O3 O-2 0.7471 0.8482 0.202 1 0.0
N1 N+5 0.7742 0.7866 0.126 1 0.0
H1 H+1 0.562 0.858 0.01 1 0.0
