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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/53/1535387.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_1535387
loop_
_publ_author_name
'Bohnsack, A.'
'Meyer, G.'
_publ_section_title
;
 Ternaere Halogenide des Scandiums mit Natrium, Na3 Sc X6 (X= F, Cl, Br):
 Synthese, Strukturen, Ionenleitfaehigkeit
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              173
_journal_page_last               178
_journal_volume                  622
_journal_year                    1996
_chemical_formula_sum            'Br6 Na3 Sc'
_chemical_name_systematic        'Na3 Sc Br6'
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.251
_cell_length_b                   7.251
_cell_length_c                   13.081
_cell_volume                     595.617
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Bohnsack_ZAACAB_1996_1717.cif
_cod_data_source_block           Br6Na3Sc1
_cod_original_cell_volume        595.6174
_cod_original_formula_sum        'Br6 Na3 Sc1'
_cod_database_code               1535387
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
Sc1 Sc+3 0.3333 0.6667 0.25 1 0.0
Na1 Na+1 0 0 0.25 1 0.0
Na2 Na+1 0.3333 0.6667 -0.0402 1 0.0
Br1 Br-1 0.31846 -0.04739 0.13017 1 0.0
