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#$Date: 2016-01-09 14:31:18 +0200 (Sat, 09 Jan 2016) $
#$Revision: 174085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/21/1542105.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_1542105
loop_
_publ_author_name
'Yamada, Y.'
'Watanabe, T.'
_publ_section_title
;
 The phase transition of crystalline potassium thiocyanate, K S C N: X-ray
 study
;
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1032
_journal_page_last               1037
_journal_volume                  36
_journal_year                    1963
_chemical_formula_sum            'C K N S'
_chemical_name_systematic        'K (S C N)'
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7
_cell_length_b                   6.7
_cell_length_c                   7.73
_cell_volume                     347.000
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Yamada_BCSJA8_1963_660.cif
_cod_data_source_block           C1K1N1S1
_cod_original_cell_volume        346.9997
_cod_chemical_formula_sum_orig   'C1 K1 N1 S1'
_cod_database_code               1542105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z+1/2
y,x,-z+1/2
-x,y,-z+1/2
-y,-x,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z-1/2
-y,-x,z-1/2
x,-y,z-1/2
y,x,z-1/2
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1
y+1/2,x+1/2,-z+1
-x+1/2,y+1/2,-z+1
-y+1/2,-x+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+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
S1 S-2 0.34 0.84 0 0.5 0.0
K1 K+1 0 0 0.25 1 0.0
N1 N-3 0.36 0.86 0 0.5 0.0
C1 C+4 0.462 0.962 0 0.5 0.0