#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/70/2107039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107039
loop_
_publ_author_name
'Li, T.I.'
'Stucky, G.D.'
_publ_section_title
;
 The effect of exchange coupling on the spectra of transition metal ions.
 The crystal structure and optical spectrum of Cs Cr Br3
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1529
_journal_page_last               1532
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Br3 Cr Cs'
_chemical_name_systematic        'Cs (Cr Br3)'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.588
_cell_length_b                   7.588
_cell_length_c                   6.506
_cell_volume                     324.414
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Li_ACBCAR_1973_1011.cif
_cod_data_source_block           Br3Cr1Cs1
_cod_original_cell_volume        324.4138
_cod_original_formula_sum        'Br3 Cr1 Cs1'
_cod_database_code               2107039
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
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,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
Br1 Br-1 0.1614 -0.1614 0.2715 1 0.0
Cr1 Cr+2 0 0 -0.0046 1 0.0
Cs1 Cs+1 0.3333 0.6667 0.75 1 0.0
