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#$Date: 2015-10-10 02:49:06 +0200 (Sat, 10 Oct 2015) $
#$Revision: 164143 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/64/1536435.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_1536435
loop_
_publ_author_name
'Dinh, Q.T.'
'Richter, M.'
'Straehle, J.'
'Niquet, E.'
_publ_section_title
;
 Synthese und Struktur von Mo2 N Cl8 und Mo3 N2 Cl11
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1921
_journal_page_last               1924
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Cl11 Mo3 N2'
_chemical_name_systematic        'Mo3 N2 Cl11'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5605
_cell_length_b                   10.0189
_cell_length_c                   13.301
_cell_volume                     1673.830
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Dinh_ZAACAB_2002_581.cif
_cod_data_source_block           Cl11Mo3N2
_cod_original_cell_volume        1673.83
_cod_database_code               1536435
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mo2 Mo+5 0.02769 0.83108 0.57362 1 0.0
Cl4 Cl-1 0.32631 0.42229 0.82192 1 0.0
Cl5 Cl-1 0.26993 0.51284 0.6038 1 0.0
Mo1 Mo+6 0.26402 0.28829 0.68244 1 0.0
Mo3 Mo+6 0.18576 0.6201 0.75573 1 0.0
Cl1 Cl-1 0.23756 0.11666 0.78818 1 0.0
Cl2 Cl-1 0.15612 0.22846 0.55396 1 0.0
Cl7 Cl-1 0.3317 0.75249 0.75948 1 0.0
Cl10 Cl-1 0.01127 0.96835 0.70699 1 0.0
Cl6 Cl-1 0.11837 0.67191 0.90752 1 0.0
Cl9 Cl-1 0.18954 0.89255 0.51756 1 0.0
N2 N-3 0.1089 0.7144 0.6821 1 0.0
Cl8 Cl-1 0.01772 0.63645 0.49095 1 0.0
Cl11 Cl-1 -0.05852 0.9673 0.46638 1 0.0
Cl3 Cl-1 0.08065 0.42172 0.74624 1 0.0
N1 N-3 -0.12 0.7606 0.6339 1 0.0
