#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/67/2106749.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106749
loop_
_publ_author_name
'Bats, J.W.'
'Coppens, P.'
'Kvick, A.'
_publ_section_title
;
 The experimental charge distribution in sulfur-containing molecules.
 Structure determination and electron density study of Na S C N at reduced
 temperatures
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1534
_journal_page_last               1542
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'C N Na S'
_chemical_name_systematic        'Na S C N'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.035
_cell_length_b                   5.601
_cell_length_c                   13.276
_cell_volume                     300.038
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Bats_ACBCAR_1977_688.cif
_cod_data_source_block           C1N1Na1S1
_cod_original_cell_volume        300.0381
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'C1 N1 Na1 S1'
_cod_database_code               2106749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,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
N1 N-3 0.25 -0.29174 0.06412 1 0.0
C1 C+4 0.25 -0.11899 0.11421 1 0.0
Na1 Na+1 0.25 -0.06051 0.39263 1 0.0
S1 S-2 0.25 0.12013 0.18592 1 0.0
