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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012508.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_9012508
loop_
_publ_author_name
'Marsh, R. E.'
'Schomaker, V.'
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_formula_structural     N5C6CdS2
_chemical_formula_sum            'C6 Cd N5 S2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                121.8
_cell_angle_beta                 123.4
_cell_angle_gamma                83.9
_cell_length_a                   12.46
_cell_length_b                   9.07
_cell_length_c                   7.52
_cell_formula_units_Z            2
_cell_volume                     582.410
_database_code_amcsd             0012689
_exptl_crystal_density_diffrn    1.817
_cod_original_formula_sum        'N5 C6 Cd S2'
_cod_database_code               9012508
_amcsd_formula_title             N5C6CdS2
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N12 0.27290 0.38600 0.29640
N34 0.47260 0.28400 0.11580
N58 0.02830 0.26760 0.55130
N69 -0.22490 0.33110 0.24460
N710 0.56070 0.29640 0.61750
C12 0.16220 0.34460 0.19950
C34 0.40190 0.21230 -0.10340
C510 -0.09780 0.12450 0.34190
C69 -0.21300 0.20580 0.31960
C711 0.69620 0.23920 0.96250
C812 0.66030 0.37390 0.89440
Cd1 0.00000 0.50000 0.50000
Cd2 0.50000 0.50000 0.50000
S12 0.00140 0.28390 0.05440
S34 0.30420 0.11240 -0.41650
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012689
