#------------------------------------------------------------------------------
#$Date: 2016-12-12 02:59:30 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/38/8103882.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_8103882
loop_
_publ_author_name
'Simon, M.'
'Meyer, G.'
_publ_section_title
;
 Crystal structure of diammonium monoamminopentaiodo-scandat(III),
 (NH4)2(Sc(NH3)I5)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              327
_journal_page_last               327
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'H11 I5 N3 Sc'
_chemical_name_systematic        '(N H4)2 (Sc (N H3) I5)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.466
_cell_length_b                   11.697
_cell_length_c                   8.105
_cell_volume                     1466.242
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Simon_ZEKRDZ_1996_1886.cif
_cod_data_source_block           H11I5N3Sc1
_cod_original_cell_volume        1466.241
_cod_original_formula_sum        'H11 I5 N3 Sc1'
_cod_database_code               8103882
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
_atom_site_attached_hydrogens
Sc1 Sc+3 0.8875 0.25 0.684 1 0.0 0
N1 N-3 0.0041 0.25 0.5093 1 0.0 3
I2 I-1 0.78333 0.25 0.3931 1 0.0 0
I3 I-1 0.00061 0.25 0.9692 1 0.0 0
I4 I-1 0.10451 0.50514 0.31858 1 0.0 0
N2 N-3 0.1525 0.5011 0.867 1 0.0 4
I1 I-1 0.73641 0.25 0.8875 1 0.0 0
