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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/55/1535563.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_1535563
loop_
_publ_author_name
'Mosset, A.'
'Bagieu-Beucher, M.'
'Lecchi, A.'
'Masse, R.'
'Zaccaro, J.'
_publ_section_title
;
 Crystal engineering strategy of thiocyanates for quadratic nonlinear
 optics. Hg3 Cd Cl2 (S C N)6 and Hg4 Cd Br4 (S C N)6
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              827
_journal_page_last               834
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C6 Br4 Cd Hg4 N6 S6'
_chemical_name_systematic        'Hg4 Cd Br4 (S C N)6'
_space_group_IT_number           42
_symmetry_space_group_name_Hall  'F 2 -2'
_symmetry_space_group_name_H-M   'F m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3222
_cell_length_b                   18.4636
_cell_length_c                   6.3678
_cell_volume                     2624.477
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Mosset_SSSCFJ_2002_650.cif
_cod_data_source_block           C6Br4Cd1Hg4N6S6
_cod_original_formula_sum        'C6 Br4 Cd1 Hg4 N6 S6'
_cod_database_code               1535563
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x,y+1/2,z+1/2
x,-y+1/2,z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
-x+1/2,y+1/2,z
x+1/2,-y+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
C1 C+4 0.0611 0.1303 0.287 1 0.0
C2 C+4 0.1252 0 0.65 1 0.0
Hg1 Hg+2 0.190182 0.14996 0.463 1 0.0
S1 S-2 0.08851 0.1911 0.461 1 0.0
Cd1 Cd+2 0 0 -0.0337 1 0.0
S2 S-2 0.1837 0 0.435 1 0.0
N1 N-3 -0.0847 0 -0.24 1 0.0
Br1 Br-1 0.30191 0.15614 0.4628 1 0.0
N2 N-3 0.0415 0.0906 0.172 1 0.0
