#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016166
loop_
_publ_author_name
'Harris, P.'
'Mack, E.'
'Blake, F.'
_publ_section_title
;
 The Atomic Arrangement in the Crystal of Orthorhombic Iodine
 _cod_database_code 1010091
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1583
_journal_page_last               1600
_journal_paper_doi               10.1021/ja01393a009
_journal_volume                  50
_journal_year                    1928
_chemical_formula_sum            'I2'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.255
_cell_length_b                   4.795
_cell_length_c                   9.78
_cell_formula_units_Z            4
_cell_volume                     340.224
_database_code_amcsd             0017025
_exptl_crystal_density_diffrn    4.955
_cod_duplicate_entry             1010091
_cod_depositor_comments
;

2024-05-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            I
_cod_database_code               9016166
_amcsd_formula_title             I2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 0.00000 0.15000 0.11700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017025
