#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344489.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_4344489
loop_
_publ_author_name
'Reber, C.'
'Schleid, T.'
'Guedel, H.U.'
'Meyer, G.'
'Daul, C.A.'
_publ_section_title
;
 Optical spectroscopic and structural properties of V3+ -doped fluoride,
 chloride, and bromide elpasolite lattices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3249
_journal_page_last               3258
_journal_volume                  28
_journal_year                    1989
_chemical_formula_sum            'Cl6 Cs2 Li Sc'
_chemical_name_systematic        'Cs2 Li Sc Cl6'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.2965
_cell_length_b                   7.2965
_cell_length_c                   35.989
_cell_volume                     1659.318
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Reber_INOCAJ_1989_836.cif
_cod_data_source_block           Cl6Cs2Li1Sc1
_cod_original_formula_sum        'Cl6 Cs2 Li1 Sc1'
_cod_database_code               4344489
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Sc2 Sc+3 0 0 0.5 1 0.0
Cl1 Cl-1 0.1569 -0.1569 0.4588 1 0.0
Cs1 Cs+1 0 0 0.12636 1 0.0
Cl2 Cl-1 0.1724 -0.1724 0.62718 1 0.0
Sc1 Sc+3 0 0 0 1 0.0
Cs2 Cs+1 0 0 0.28813 1 0.0
Li1 Li+1 0 0 0.4089 1 0.0
