#------------------------------------------------------------------------------
#$Date: 2014-02-26 10:09:30 +0000 (Wed, 26 Feb 2014) $
#$Revision: 103177 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100903.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_8100903
loop_
_publ_author_name
'Eisenmann, Brigitte'
'Gieck, Christine'
'R\"o\&sler, Ute'
_publ_section_title
;
Crystal structure of barium diantimonide, BaSb~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              36
_journal_page_last               36
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Ba Sb2'
_chemical_formula_sum            'Ba Sb2'
_chemical_formula_weight         380.84
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.555(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1765(9)
_cell_length_b                   4.3565(12)
_cell_length_c                   9.4307(15)
_cell_measurement_temperature    293(2)
_cell_volume                     208.37(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.070
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_cod_database_code               8100903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.41978(10) 0.2500 0.28470(8) 0.0204(2) Uani 1 2 e d S . .
Sb1 Sb 0.82881(13) 0.2500 0.02234(9) 0.0214(3) Uani 1 2 e d S . .
Sb2 Sb 0.03910(12) 0.2500 0.60470(12) 0.0302(3) Uani 1 2 e d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba 0.0208(3) 0.0188(4) 0.0213(4) 0.000 0.0036(3) 0.000
Sb1 0.0279(4) 0.0188(4) 0.0187(5) 0.000 0.0080(3) 0.000
Sb2 0.0171(3) 0.0170(4) 0.0582(8) 0.000 0.0116(4) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Sb1 3.5281(12) 1_455 ?
Ba Sb2 3.5310(9) 3_556 ?
Ba Sb2 3.5310(9) 3_566 ?
Ba Sb2 3.5367(9) 3_666 ?
Ba Sb2 3.5367(9) 3_656 ?
Ba Sb1 3.5642(11) . ?
Ba Sb1 3.6459(10) 3_655 ?
Ba Sb1 3.6459(10) 3_665 ?
Ba Sb2 3.9209(13) . ?
Ba Sb2 3.9382(14) 1_655 ?
Ba Ba 4.3565(12) 1_565 ?
Ba Ba 4.3565(12) 1_545 ?
Sb1 Sb1 2.8918(10) 3_765 ?
Sb1 Sb1 2.8918(10) 3_755 ?
Sb1 Ba 3.5282(12) 1_655 ?
Sb1 Ba 3.6459(10) 3_655 ?
Sb1 Ba 3.6459(10) 3_665 ?
Sb2 Sb2 2.9135(16) 3_556 ?
Sb2 Sb2 2.9135(16) 3_566 ?
Sb2 Ba 3.5310(9) 3_556 ?
Sb2 Ba 3.5310(9) 3_566 ?
Sb2 Ba 3.5367(9) 3_666 ?
Sb2 Ba 3.5367(9) 3_656 ?
Sb2 Ba 3.9382(14) 1_455 ?