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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/42/4344218.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_4344218
loop_
_publ_author_name
'Corbett, J.D.'
'Guthrie, D.H.'
_publ_section_title
;
 A Second Infinite-Chain Form of Zirconium Diiodide (beta) and Its
 Coherent Intergrowth with alpha-Zirconium Diiodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1747
_journal_page_last               1751
_journal_volume                  21
_journal_year                    1982
_chemical_formula_sum            'I2 Zr'
_chemical_name_systematic        'Zr I2'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7442
_cell_length_b                   6.831
_cell_length_c                   14.886
_cell_volume                     380.734
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Corbett_INOCAJ_1982_288.cif
_cod_data_source_block           I2Zr1
_cod_original_cell_volume        380.7337
_cod_original_formula_sum        'I2 Zr1'
_cod_database_code               4344218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y,z
x+1/2,-y,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
I2 I-1 0 0.2226 0.8567 1 0.0
Zr2 Zr+2 0 0.4922 0.0066 1 0.0
I4 I-1 0 0.8824 0.1135 1 0.0
I3 I-1 0 0.6161 0.651 1 0.0
I1 I-1 0 0.2745 0.3945 1 0.0
Zr1 Zr+2 0 0.8849 0.5 1 0.0
