#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300589.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_4300589
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
_publ_section_title
;
Design of a new family of inorganic compounds Ae2F2SnX3
(Ae= Sr, Ba; X = S, Se) using rock salt and fluorite 2D
building blocks.
;
loop_
_publ_author_name
 'Kabbour, Houria'
'Cario, Laurent'
'Danot, Michel'
'Meerschaut, Alain'
_chemical_formula_sum            'Ba2 F2 S3 Sn'
_[local]_cod_chemical_formula_sum_orig 'Ba2 F2 Sn S3'
_chemical_formula_weight  527.558
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x+1/2,-y+1/2,-z+1/2'
'-x,y+1/2,-z'
'-x+1/2,-y,z+1/2'
'-x,-y,-z'
'-x+1/2,y+1/2,z+1/2'
'x,-y+1/2,z'
'x+1/2,y,-z+1/2'
_cell_length_a  6.20370(10)
_cell_length_b  19.2950(3)
_cell_length_c  6.32338(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  756.91(2)
_cell_formula_units_Z  ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
 Ba1  0.7520(3)  0.07759(5)  0.4998(3)  0.00007(18) 1.00000  Uiso Ba
 Sn1  0.1580(3)  0.25000  0.5785(3)  0.0356(7)  1.00000  Uiso Sn
 F1  0.498(2)  -0.0050(7)  0.2464(20)  0.012(2)  1.00000  Uiso F
 S1  -0.2429(14)  0.25000  1.5297(11)  0.0012(16)  1.00000  Uiso S
 S2  0.2435(9)  0.13877(17) 0.5191(9)  0.0040(9)  1.00000  Uiso S
_cod_database_code 4300589