#------------------------------------------------------------------------------
#$Date: 2016-09-16 13:55:27 +0200 (Fri, 16 Sep 2016) $
#$Revision: 186592 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/16/1531612.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_1531612
loop_
_publ_author_name
'Jacobs, H.'
'Schroeder, F.O.'
_publ_section_title
;
 Penta-ammoniates of aluminium halides: the crystal structures of Al X3 *
 5(N H3) with X = Cl, Br, I
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              951
_journal_page_last               955
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Al H15 I3 N5'
_chemical_name_systematic        '(Al I3) (N H3)5'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.106
_cell_length_b                   11.37
_cell_length_c                   11.47
_cell_volume                     1187.549
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Jacobs_ZAACAB_2002_1045.cif
_cod_data_source_block           H15Al1I3N5
_cod_original_formula_sum        'H15 Al1 I3 N5'
_cod_database_code               1531612
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
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
N2 N-3 0.5 0.2975 0.0752 1 0.0 3
N1 N-3 0.5 0.062 0.25 1 0.0 3
N3 N-3 0.3219 0.2877 0.25 1 0.0 3
I1 I-1 0 0.1008 0.25 1 0.0 0
Al1 Al+3 0.5 0.2843 0.25 1 0.0 0
I2 I-1 0.2926 0 0.5 1 0.0 0
