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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/1/53/73/1537359.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_1537359
loop_
_publ_author_name
'Guthrie, D.H.'
'Corbett, J.D.'
_publ_section_title
;
 Synthesis and Structure of an Infinite-Chain Form of Zr I2 (alpha)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              256
_journal_page_last               263
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'I2 Zr'
_chemical_name_systematic        'Zr I2'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.66
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.821
_cell_length_b                   3.741
_cell_length_c                   14.937
_cell_volume                     379.295
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Guthrie_JSSCBI_1981_1318.cif
_cod_data_source_block           I2Zr1
_cod_original_cell_volume        379.2946
_cod_original_formula_sum        'I2 Zr1'
_cod_database_code               1537359
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
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
I4 I-1 0.0545 0.25 0.8901 1 0.0
I2 I-1 0.4498 0.25 0.1473 1 0.0
Zr2 Zr+2 0.688 0.25 0.9969 1 0.0
Zr1 Zr+2 0.1892 0.25 0.5036 1 0.0
I1 I-1 0.6031 0.25 0.6095 1 0.0
I3 I-1 0.8881 0.25 0.3528 1 0.0
