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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031498.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_4031498
loop_
_publ_author_name
'Taylor, J.C.'
'Waugh, A.B.'
_publ_section_title
;
 Crystal and molecular structure of molybdenum tetrachloride oxide by
 neutron and X-Ray diffraction
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              2006
_journal_page_last               2009
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'Cl4 Mo O'
_chemical_name_systematic        'Mo O Cl4'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.49
_cell_angle_beta                 107.02
_cell_angle_gamma                92.82
_cell_formula_units_Z            2
_cell_length_a                   6.255
_cell_length_b                   7.236
_cell_length_c                   7.134
_cell_volume                     297.827
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Taylor_JCDTBI_1980_575.cif
_cod_data_source_block           Cl4Mo1O1
_cod_original_cell_volume        297.8271
_cod_original_formula_sum        'Cl4 Mo1 O1'
_cod_database_code               4031498
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Mo1 Mo+6 0.08 0.267 0.202 1 0.0
Cl4 Cl-1 -0.165 0.108 0.328 1 0.0
Cl3 Cl-1 -0.186 0.137 -0.12 1 0.0
Cl1 Cl-1 0.364 0.277 0.515 1 0.0
Cl2 Cl-1 0.345 0.313 0.065 1 0.0
O1 O-2 -0.001 0.488 0.262 1 0.0
