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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005016.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_1005016
loop_
_publ_author_name
'Snyder, G J'
'Gelabert, M C'
'DiSalvo, F J'
_publ_section_title
;
Refined structure and properties of the layered Mott insulator Ba Co S2
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              355
_journal_page_last               361
_journal_paper_doi               10.1006/jssc.1994.1380
_journal_volume                  113
_journal_year                    1994
_chemical_formula_structural     'Ba Co S2'
_chemical_formula_sum            'Ba Co S2'
_chemical_name_systematic        'Barium cobalt sulfide'
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      67
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4413(3)
_cell_length_b                   6.4926(3)
_cell_length_c                   8.9406(3)
_cell_volume                     373.9
_refine_ls_R_factor_all          0.045
_cod_database_code               1005016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,-z
1/2-x,-y,z
-x,-y,-z
-x,y,z
1/2+x,-y,z
1/2+x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
-x,1/2+y,-z
-x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
x,1/2-y,z
x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.019(2) 0. 0. 0.011(2) 0. 0.013(1)
Co1 0.023(3) 0. 0. 0.016(2) 0. 0.014(1)
S1 0.021(3) 0. 0. 0.009(2) 0. 0.011(2)
S2 0.013(2) 0. 0. 0.062(4) 0. 0.017(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 g 0. 0.25 0.1981(1) 1. 0 d
Co1 Co2+ 4 g 0. 0.25 0.5932(2) 1. 0 d
S1 S2- 4 g 0. 0.25 0.8496(4) 1. 0 d
S2 S2- 4 b 0.25 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
S2- -2.000
