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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031218.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_4031218
loop_
_publ_author_name
'Baglio, J.A.'
'Weakliem, H.A.'
'Vaughan, P.A.'
'Demelio, F.'
_publ_section_title
;
 The Structures of the tetraamminecopper(II)dihalocuprates(I)
;
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              795
_journal_page_last               801
_journal_volume                  32
_journal_year                    1970
_chemical_formula_sum            'Cu3 H12 I4 N4'
_chemical_name_systematic        'Cu (N H3)4 (Cu I2)2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.58
_cell_angle_beta                 81.85
_cell_angle_gamma                133.52
_cell_formula_units_Z            1
_cell_length_a                   7.386
_cell_length_b                   9.985
_cell_length_c                   6.931
_cell_volume                     361.734
_citation_journal_id_ASTM        JINCAO
_cod_data_source_file            Baglio_JINCAO_1970_1006.cif
_cod_data_source_block           H12Cu3I4N4
_cod_original_cell_volume        361.7336
_cod_original_formula_sum        'H12 Cu3 I4 N4'
_cod_database_code               4031218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Cu1 Cu+2 0 0 0 1 0.0
I2 I-1 0.3697 0.7335 0.5345 1 0.0
Cu2 Cu+1 0.0019 0.4966 0.2457 1 0.0
N1 N-3 0.0842 0.176 0.2839 1 0.0
N2 N-3 0.639 0.8918 0.0759 1 0.0
I1 I-1 0.91 0.6692 0.1194 1 0.0
