#------------------------------------------------------------------------------
#$Date: 2016-12-12 00:03:57 +0100 (lun 12 de dic de 2016) $
#$Revision: 189055 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031423.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_4031423
loop_
_publ_author_name
'Clegg, W.'
_publ_section_title
;
 Deviations from ideal trigonal-bipyramidal geometry in the (Hg
 Cl5)(3-)-anion. Crystal structure of two complex salts.
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              593
_journal_page_last               595
_journal_volume                  1982
_journal_year                    1982
_chemical_formula_sum            'Cl5 Cr H18 Hg N6'
_chemical_name_systematic        'Cr (N H3)6 Hg Cl5'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.521
_cell_length_b                   7.521
_cell_length_c                   46.111
_cell_volume                     2258.845
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Clegg_JCDTBI_1982_945.cif
_cod_data_source_block           H18Cl5Cr1Hg1N6
_cod_original_cell_volume        2258.844
_cod_original_formula_sum        'H18 Cl5 Cr1 Hg1 N6'
_cod_database_code               4031423
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
_atom_site_attached_hydrogens
Cl1 Cl-1 0 0 0.3158 1 0.0 0
N1 N-3 0.1849 -0.0658 0.0258 1 0.0 3
Cr1 Cr+3 0 0 0 1 0.0 0
Cl2 Cl-1 0.2756 -0.0766 0.253 0.5 0.0 0
Hg1 Hg+2 0 0 0.25 1 0.0 0
