#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/99/1539986.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_1539986
loop_
_publ_author_name
'Zandbergen, H.W.'
_publ_section_title
;
 Neutron Powder Diffraction and Magnetic Measurements on Tl Mn I3 and Tl
 Fe I3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               203
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Fe I3 Tl'
_chemical_name_systematic        'Tl Fe I3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.967
_cell_length_b                   4.2407
_cell_length_c                   15.981
_cell_volume                     675.470
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Zandbergen_JSSCBI_1981_1322.cif
_cod_data_source_block           Fe1I3Tl1
_cod_original_cell_volume        675.4698
_cod_original_formula_sum        'Fe1 I3 Tl1'
_cod_database_code               1539986
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
I1 I-1 0.2772 0.25 0.7885 1 0.0
I2 I-1 0.1714 0.25 0.5068 1 0.0
I3 I-1 0.0222 0.25 0.1043 1 0.0
Fe1 Fe+2 0.1619 0.25 0.9458 1 0.0
Tl1 Tl+1 0.4442 0.25 0.1734 1 0.0
