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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/8100665.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_8100665
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       2002
_publ_section_title
;
Crystal structure of Ba8Ga4.44Ge39.14[]2.42, Ba8Ga8.62Ge36[]1.38,
and Ba8Ga12.35Ge33.27[]0.38, three clathrate-I variants
[] = vacancy
;
loop_
_publ_author_name
  'Carrillo-Cabrera, Wilder'
  'Cardoso Gil, Raul'
  'Paschen, S.'
  'Grin, Yuri'
_chemical_formula_structural  'Ba8 Ga4.44 Ge39.14, Ba8 Ga8.62 Ge36 []1.38'
_chemical_formula_sum  'Ba8 Ga4.44 Ge39.14'
_chemical_formula_weight  4249.45
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P m -3 n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'x+1/2, z+1/2, -y+1/2'
 '-x+1/2, z+1/2, y+1/2'
 '-x+1/2, -z+1/2, -y+1/2'
 'x+1/2, -z+1/2, y+1/2'
 'z+1/2, y+1/2, -x+1/2'
 'z+1/2, -y+1/2, x+1/2'
 '-z+1/2, y+1/2, x+1/2'
 '-z+1/2, -y+1/2, -x+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y-1/2, -x-1/2, z-1/2'
 'y-1/2, x-1/2, z-1/2'
 '-y-1/2, x-1/2, -z-1/2'
 'y-1/2, -x-1/2, -z-1/2'
 '-x-1/2, -z-1/2, y-1/2'
 'x-1/2, -z-1/2, -y-1/2'
 'x-1/2, z-1/2, y-1/2'
 '-x-1/2, z-1/2, -y-1/2'
 '-z-1/2, -y-1/2, x-1/2'
 '-z-1/2, y-1/2, -x-1/2'
 'z-1/2, -y-1/2, -x-1/2'
 'z-1/2, y-1/2, x-1/2'
_cell_length_a  10.6861(2)
_cell_length_b  10.6861(2)
_cell_length_c  10.6861(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1220.28(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.783
_diffrn_ambient_temperature  293(2)
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
Ba1 Ba 0.0000 0.0000 0.0000 0.00867(11) Uani 1 2 a d S . .
Ba2 Ba 0.2500 0.5000 0.0000 0.02914(13) Uani 1 6 d d S . .
Ga1 Ga 0.2500 0.0000 0.5000 0.0087(3) Uani 0.596(4) 6 c d SP . .
Ge2 Ge 0.18356(2) 0.18356(2) 0.18356(2) 0.00992(9) Uani 0.946 16 i d SP . .
Ga2 Ga 0.18356(2) 0.18356(2) 0.18356(2) 0.00992(9) Uani 0.054 16 i d SP . .
Ge31 Ge 0.0000 0.3069(2) 0.1149(3) 0.0091(3) Uani 0.596(4) 24 k d SP . .
Ge32 Ge 0.0000 0.3317(4) 0.1280(5) 0.0123(5) Uani 0.404(4) 24 k d SP . .
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
Ba1 0.00867(11) 0.00867(11) 0.00867(11) 0.000 0.000 0.000
Ba2 0.0160(2) 0.03572(19) 0.03572(19) 0.000 0.000 0.000
Ga1 0.0096(5) 0.0083(4) 0.0083(4) 0.000 0.000 0.000
Ge2 0.00992(9) 0.00992(9) 0.00992(9) -0.00178(7) -0.00178(7) -0.00178(7)
Ga2 0.00992(9) 0.00992(9) 0.00992(9) -0.00178(7) -0.00178(7) -0.00178(7)
Ge31 0.0092(3) 0.0084(8) 0.0097(6) -0.0007(5) 0.000 0.000
Ge32 0.0116(6) 0.0129(14) 0.0123(11) 0.0020(9) 0.000 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
Ba1 Ge2 3.3974(4) . ?
Ba1 Ga2 3.3974(4) 25 ?
Ba1 Ge2 3.3974(4) 25 ?
Ba1 Ga2 3.3974(4) 28 ?
Ba1 Ga2 3.3974(4) 4 ?
Ba1 Ge2 3.3974(4) 2 ?
Ba1 Ge2 3.3974(4) 26 ?
Ba1 Ge2 3.3974(4) 3 ?
Ba1 Ge2 3.3974(4) 27 ?
Ba1 Ge2 3.3974(4) 4 ?
Ba1 Ge2 3.3974(4) 28 ?
Ba2 Ge32 3.499(4) 17 ?
Ba2 Ge32 3.499(4) 26 ?
Ba2 Ge32 3.499(4) . ?
Ba2 Ge32 3.499(4) 42_666 ?
Ba2 Ge32 3.499(4) 18_554 ?
Ba2 Ge32 3.499(4) 41_665 ?
Ba2 Ge32 3.499(4) 2_565 ?
Ba2 Ge32 3.499(4) 25_565 ?
Ba2 Ge31 3.592(2) 17 ?
Ba2 Ge31 3.592(2) 26 ?
Ba2 Ge31 3.592(2) 42_666 ?
Ba2 Ge31 3.592(2) . ?
Ga1 Ge32 2.222(3) 45_666 ?
Ga1 Ge32 2.222(3) 5 ?
Ga1 Ge32 2.222(3) 46_656 ?
Ga1 Ge32 2.222(3) 6_556 ?
Ga1 Ge31 2.518(2) 45_666 ?
Ga1 Ge31 2.518(2) 5 ?
Ga1 Ge31 2.518(2) 46_656 ?
Ga1 Ge31 2.518(2) 6_556 ?
Ga1 Ba2 3.7781 33_656 ?
Ga1 Ba2 3.7781 29_556 ?
Ga1 Ba2 3.7781 9 ?
Ga1 Ba2 3.7781 5 ?
Ge2 Ga2 2.4596(8) 14 ?
Ge2 Ge2 2.4596(8) 14 ?
Ge2 Ge31 2.475(2) . ?
Ge2 Ge31 2.475(2) 9 ?
Ge2 Ge31 2.475(2) 5 ?
Ge2 Ge32 2.589(3) 9 ?
Ge2 Ge32 2.589(3) 5 ?
Ge2 Ge32 2.589(3) . ?
Ge31 Ge31 2.455(7) 26 ?
Ge31 Ga2 2.475(2) 28 ?
Ge31 Ge2 2.475(2) 28 ?
Ge31 Ga1 2.518(2) 9 ?
Ge31 Ge32 2.609(2) 26 ?
Ge31 Ba2 3.592(2) 25_565 ?
Ge32 Ga1 2.222(3) 9 ?
Ge32 Ga2 2.589(3) 28 ?
Ge32 Ge2 2.589(3) 28 ?
Ge32 Ge31 2.609(2) 26 ?
Ge32 Ge32 2.736(11) 26 ?
Ge32 Ba2 3.499(4) 25_565 ?