#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010011.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_1010011
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              231
_journal_page_last               245
_journal_volume                  94
_journal_year                    1936
_chemical_formula_structural     'Cd (N H3)2 Br2'
_chemical_formula_sum            'Br2 Cd H6 N2'
_chemical_name_systematic        'Diamminecadmium bromide'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.55
_cell_length_b                   8.55
_cell_length_c                   4.13
_cell_volume                     301.9
_cod_original_formula_sum        'H6 Br2 Cd N2'
_cod_database_code               1010011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-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,-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 h 0.233(5) 0. 0.5 1. 0 d
N1 N3- 4 i 0. 0.25 0. 1. 3 d
H1 H1+ 16 r -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Br1- -1.000
N3- -3.000
H1+ 1.000
