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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/1/53/58/1535801.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_1535801
loop_
_publ_author_name
'Tyagi, A.K.'
'Koehler, J.'
'Balog, P.'
'Weber, J.'
_publ_section_title
;
 Synthesis and structures of Li3 Sc F6 and high pressure Li Sc F4,
 luminescence properties of Li Sc F4, a new phase in the system Li F - Sc
 F3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2620
_journal_page_last               2625
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'F6 Li3 Sc'
_chemical_name_systematic        'Li3 Sc F6'
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.783
_cell_length_b                   8.783
_cell_length_c                   9.518
_cell_volume                     635.861
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Tyagi_JSSCBI_2005_1948.cif
_cod_data_source_block           F6Li3Sc1
_cod_original_cell_volume        635.8608
_cod_original_formula_sum        'F6 Li3 Sc1'
_cod_database_code               1535801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,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
Sc2 Sc+3 0.6667 0.3333 0.26391 1 0.0
Sc1 Sc+3 0 0 0 1 0.0
F1 F-1 0.7846 0.5535 0.145 1 0.0
Li2 Li+1 0.6372 0.6574 0.4629 1 0.0
F2 F-1 0.5416 0.4298 0.38168 1 0.0
Li1 Li+1 0 0.7 0.25 1 0.0
F3 F-1 0.1179 0.2267 0.10763 1 0.0
