#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011252.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_9011252
loop_
_publ_author_name
'Marsh, R. E.'
'Herbstein, F. H.'
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     Cd2As3I
_chemical_formula_sum            'As3 Cd2 I'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.65
_cell_angle_gamma                90
_cell_length_a                   8.436
_cell_length_b                   9.594
_cell_length_c                   7.952
_cell_formula_units_Z            4
_cell_volume                     632.509
_database_code_amcsd             0009819
_exptl_crystal_density_diffrn    6.054
_cod_original_formula_sum        'Cd2 As3 I'
_cod_database_code               9011252
_amcsd_formula_title             Cd2As3I
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+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
_atom_site_U_iso_or_equiv
Cd12 0.24510 0.14440 0.29000 0.02210
As13 0.12430 0.04720 -0.03070 0.01510
As2 0.50000 0.29050 0.25000 0.01290
I 0.00000 0.37360 0.25000 0.02410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009819
