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#$Date: 2015-09-12 17:09:42 +0200 (Sat 12 de Sep de 2015) $
#$Revision: 156050 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530835.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_1530835
loop_
_publ_author_name
'Stranger, R.'
'Madsen, I.C.'
'Grey, I.E.'
'Smith, P.W.'
_publ_section_title
;
 Structure systematics in A3 Mo X9, X=Cl, Br, I, from Rietveld refinement
 of X-ray powder data
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               170
_journal_volume                  69
_journal_year                    1987
_chemical_formula_sum            'Br9 K3 Mo2'
_chemical_name_systematic        'K3 Mo2 Br9'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.4808
_cell_length_b                   7.4808
_cell_length_c                   17.56779
_cell_volume                     851.420
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Stranger_JSSCBI_1987_1428.cif
_cod_data_source_block           Br9K3Mo2
_cod_original_cell_volume        851.42
_cod_database_code               1530835
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-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
Mo1 Mo+3 0.3333 0.6667 0.3233 1 0.0
K1 K+1 0 0 0.25 1 0.0
Br2 Br-1 0.1257 0.3458 0.4066 1 0.0
Br1 Br-1 0.4578 0.4451 0.25 1 0.0
K2 K+1 0.3333 0.6667 0.5648 1 0.0
