#------------------------------------------------------------------------------
#$Date: 2015-10-11 13:40:38 +0200 (dom 11 de oct de 2015) $
#$Revision: 165625 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/69/2106993.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_2106993
loop_
_publ_author_name
'Iwata, M.'
'Saito, Y.'
_publ_section_title
;
 The crystal structure of hexamminecobalt(III) hexacyanocobaltate(III): an
 accurate determination
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              822
_journal_page_last               832
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C6 H18 Co2 N12'
_chemical_name_systematic        'Co (N H3)6 Co (C N)6'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.921
_cell_length_b                   10.921
_cell_length_c                   10.765
_cell_volume                     1111.910
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Iwata_ACBCAR_1973_838.cif
_cod_data_source_block           C6H18Co2N12
_cod_original_cell_volume        1111.91
_cod_database_code               2106993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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
-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
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
-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
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
H2 H+1 0.1451 0.1251 0.6747 1 0.0
N2 N-3 0.13129 0.15817 0.60565 1 0.0
Co2 Co+3 0 0 0.5 1 0.0
C1 C+2 0.13039 0.15112 0.10154 1 0.0
Co1 Co+3 0 0 0 1 0.0
H3 H+1 0.2165 0.2083 0.5704 1 0.0
N1 N-3 0.20586 0.24119 0.16555 1 0.0
H1 H+1 0.1029 0.2163 0.6214 1 0.0
