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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/92/1509223.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_1509223
loop_
_publ_author_name
'Ibers, J.A.'
'Wu, P.'
'Cody, J.A.'
'Pell, M.A.'
_publ_section_title
;
 Synthesis and structure of Ba Sc3 Ag S6
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              199
_journal_page_last               202
_journal_paper_doi               10.1016/0925-8388(95)01556-6
_journal_volume                  224
_journal_year                    1995
_chemical_formula_sum            'Ag Ba S6 Sc3'
_chemical_name_systematic        'Ba Sc3 Ag S6'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.154
_cell_length_b                   11.108
_cell_length_c                   10.914
_cell_volume                     1958.393
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            silver1-2_71.cif
_cod_data_source_block           Ag1Ba1S6Sc3
_cod_original_formula_sum        'Ag1 Ba1 S6 Sc3'
_cod_database_code               1509223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Ba1 Ba+2 0.29645 0.05647 0.23482 1 0.0
Sc2 Sc+3 0.0868 0.5856 0.4219 1 0.0
S3 S-2 0.5757 0.079 0.5862 1 0.0
S2 S-2 0.0207 0.25 0.6376 1 0.0
S8 S-2 0.3214 0.25 0.0111 1 0.0
S6 S-2 0.4854 0.0835 0.1355 1 0.0
S4 S-2 0.1379 0.25 0.2028 1 0.0
Sc3 Sc+3 0.0344 0.0832 0.141 1 0.0
S5 S-2 0.4266 0.25 0.4089 1 0.0
Ag1 Ag+1 0.28814 0.25 0.5443 1 0.0
Sc1 Sc+3 0.0931 0.25 0.43 1 0.0
S7 S-2 0.1322 0.5881 0.1988 1 0.0
Sc4 Sc+3 0.4753 0.25 0.6391 1 0.0
Ag2 Ag+1 0.67854 0.25 0.5514 1 0.0
S1 S-2 0.1898 0.0772 0.4791 1 0.0
