#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/15/1511546.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_1511546
loop_
_publ_author_name
'Kuetuekcue, M.N.'
'Cardoso Gil, R.'
'Borrmann, H.'
'Carillo-Cabrera, W.'
'Somer, M.'
_publ_section_title
;
 Mg2 (B N2) Cl and Mg8 (B N2)5 I: Novel magnesium nitridoborate halides -
 syntheses, crystal structures and vibrational spectra
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1015
_journal_page_last               1021
_journal_paper_doi               10.1002/zaac.200400055
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'B5 I Mg8 N10'
_chemical_name_systematic        'Mg8 (B N2)5 I'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.535
_cell_length_b                   9.35
_cell_length_c                   11.194
_cell_volume                     1416.626
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron4-x_184.cif
_cod_data_source_block           B5I1Mg8N10
_cod_original_formula_sum        'B5 I1 Mg8 N10'
_cod_database_code               1511546
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y,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
N3 N-3 0.79365 0.3923 0.10018 1 0.0
Mg2 Mg+2 0.31632 0 0 1 0.0
B3 B+3 0.2052 0.25 0.1017 1 0.0
I1 I-1 0 0.25 0.34699 1 0.0
Mg1 Mg+2 0 0.54506 0.27513 1 0.0
B1 B+3 0 0.25 0.9038 1 0.0
N1 N-3 0 0.6078 0.0996 1 0.0
N2 N-3 0.36554 0.6069 0.1528 1 0.0
Mg4 Mg+2 0.25 0.50109 0.25 1 0.0
B2 B+3 0.364 0.25 0.85 1 0.0
Mg3 Mg+2 0.1048 0 0 1 0.0
