data_4300590
_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
;
loop_
_publ_author_name
 'Kabbour, Houria'
'Cario, Laurent'
'Danot, Michel'
'Meerschaut, Alain'
_chemical_formula_sum  'Ba2 F2 Sn Se3'
_chemical_formula_weight  668.246
_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  6.38442(4)
_cell_length_b  19.75793(14)
_cell_length_c  6.44925(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  813.527(9)
_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  # Not in version 2.0.1
_atom_site_type_symbol
 Ba1  0.75414(14) 0.07258(3)  0.50367(14) 0.00857(15) 1.00000  Uiso Ba
 Sn1  0.14119(18) 0.25000  0.58723(17) 0.0170(3)  1.00000  Uiso Sn
 F1  0.4977(12)  0.0009(4)  0.2562(11)  0.0119(12)  1.00000  Uiso F
 Se1  -0.2531(3)  0.25000  -0.4816(3)  0.0167(5)  1.00000  Uiso Se
 Se2  0.2610(3)  0.13565(5)  0.4863(2)  0.0156(3)  1.00000  Uiso Se
_eof