#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100505.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_8100505
loop_
_publ_author_name
'Carrillo-Cabrera, Wilder'
'Cardoso Gil, Raul'
'Paschen, Silke'
'Grin, Yuri'
_publ_section_title
;
Crystal structure of barium europium germanide, Ba₆₋ₓEuₓGe₂₅ 
(x = 0.6), a chiral clathrate
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              397
_journal_page_last               398
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Ba5.40 Eu0.60 Ge25'
_chemical_formula_sum            'Ba5.4 Eu0.6 Ge25'
_chemical_formula_weight         2647.56
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5271(2)
_cell_length_b                   14.5271(2)
_cell_length_c                   14.5271(2)
_cell_measurement_temperature    295(2)
_cell_volume                     3065.75(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    5.736
_cod_original_formula_sum        'Ba5.40 Eu0.60 Ge25'
_cod_database_code               8100505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'z+1/4, -y+1/4, x+3/4'
'z+3/4, y+1/4, -x+1/4'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x+3/4, -z+3/4, -y+3/4'
'-x+1/4, z+3/4, y+1/4'
'x+1/4, -z+1/4, y+3/4'
'x+3/4, z+1/4, -y+1/4'
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
Eu1 Eu 0.05983(6) 0.05983(6) 0.05983(6) 0.0209(3) Uani 0.143(4) 8 c d SP . .
Ba1 Ba 0.05983(6) 0.05983(6) 0.05983(6) 0.0209(3) Uani 0.857(4) 8 c d SP . .
Ba2' Ba 0.1250 0.18906(17) 0.43906(17) 0.0285(5) Uiso 0.532(4) 12 d d SP . .
Ba2" Ba 0.1573(3) 0.1910(3) 0.4428(3) 0.0285(5) Uiso 0.2339(18) 24 e d P . .
Eu3 Eu 0.3750 0.3750 0.3750 0.0294(5) Uani 0.315(4) 4 a d SP . .
Ba3 Ba 0.3750 0.3750 0.3750 0.0294(5) Uani 0.685(4) 4 a d SP . .
Ge1 Ge 0.29313(10) 0.95303(10) 0.75022(10) 0.0158(3) Uani 1 24 e d . . .
Ge2 Ge 0.92456(9) 0.92456(9) 0.92456(9) 0.0139(5) Uani 1 8 c d S . .
Ge3 Ge 0.21934(13) 0.21934(13) 0.21934(13) 0.0267(6) Uani 1 8 c d S . .
Ge4 Ge 0.1250 0.83184(10) 1.08184(10) 0.0160(4) Uani 1 12 d d S . .
Ge5 Ge 0.91670(10) 0.08479(11) 0.85225(10) 0.0176(3) Uani 1 24 e d . . .
Ge6 Ge 0.18548(11) 0.98973(9) 0.87666(10) 0.0154(3) Uani 1 24 e d . . .
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
Eu1 Ge6 3.3838(15) 17_454 ?
Eu1 Ge6 3.3838(15) 9_445 ?
Eu1 Ge6 3.3838(15) 1_544 ?
Eu1 Ge2 3.404(3) 1_444 ?
Eu1 Ge4 3.4595(13) 7_453 ?
Eu1 Ge4 3.4595(13) 9_445 ?
Eu1 Ge4 3.4595(13) 1_544 ?
Eu1 Ge1 3.4995(19) 3_564 ?
Eu1 Ge1 3.4995(19) 12_645 ?
Eu1 Ge1 3.4995(19) 20_456 ?
Eu1 Ge1 3.5604(16) 15_464 ?
Eu1 Ge1 3.5604(16) 5_644 ?
Ba2' Ba2" 0.473(5) 22_545 ?
Ba2' Ge5 3.341(3) 15_454 ?
Ba2' Ge5 3.341(3) 18_645 ?
Ba2' Ge3 3.501(2) 5_545 ?
Ba2' Ge3 3.501(2) . ?
Ba2' Ge1 3.633(4) 24_446 ?
Ba2' Ge1 3.633(4) 3_564 ?
Ba2' Ge1 3.668(2) 12_645 ?
Ba2' Ge1 3.668(2) 7_454 ?
Ba2' Ge6 3.6712(16) 12_645 ?
Ba2' Ge6 3.6713(16) 7_454 ?
Ba2' Eu3 4.6208(10) . ?
Ba2" Ba2" 0.938(10) 22_545 ?
Ba2" Ge5 3.306(5) 18_645 ?
Ba2" Ge5 3.370(5) 15_454 ?
Ba2" Ge3 3.395(5) . ?
Ba2" Ge6 3.456(5) 7_454 ?
Ba2" Ge1 3.568(6) 3_564 ?
Ba2" Ge1 3.564(5) 7_454 ?
Ba2" Ge6 3.611(5) 3_564 ?
Ba2" Ge3 3.728(5) 5_545 ?
Ba2" Ge1 3.863(5) 24_446 ?
Ba2" Ge4 3.767(5) 3_564 ?
Ba2" Ge1 3.880(5) 12_645 ?
Eu3 Ge5 3.4069(15) 18_645 ?
Eu3 Ge5 3.4069(15) 10_564 ?
Eu3 Ge5 3.4069(15) 2_456 ?
Eu3 Ge5 3.4069(15) 22_645 ?
Eu3 Ge5 3.4069(15) 16_456 ?
Eu3 Ge5 3.4069(15) 7_564 ?
Eu3 Ba2" 4.257(5) 17 ?
Eu3 Ba2" 4.257(5) 9 ?
Eu3 Ba2" 4.257(5) 8 ?
Eu3 Ba2" 4.257(5) 14 ?
Eu3 Ba2" 4.257(5) 21 ?
Ge1 Ge6 2.471(2) . ?
Ge1 Ge6 2.539(2) 7_464 ?
Ge1 Ge3 2.550(2) 3_565 ?
Ge1 Ge1 2.565(3) 21_566 ?
Ge1 Eu1 3.4995(19) 3_565 ?
Ge1 Ba1 3.4995(19) 3_565 ?
Ge1 Ba2" 3.568(6) 3_565 ?
Ge1 Ba2" 3.564(5) 5 ?
Ge1 Ba1 3.5604(15) 7_565 ?
Ge1 Eu1 3.5604(15) 7_565 ?
Ge1 Ba2' 3.633(4) 3_565 ?
Ge1 Ba2' 3.668(2) 5 ?
Ge2 Ge2 2.494(5) 8_666 ?
Ge2 Ge5 2.5562(16) 17_556 ?
Ge2 Ge5 2.5562(16) 9_655 ?
Ge2 Ge5 2.5562(16) 1_565 ?
Ge2 Ba1 3.404(3) 1_666 ?
Ge2 Eu1 3.404(3) 1_666 ?
Ge3 Ge1 2.550(2) 20_456 ?
Ge3 Ge1 2.550(2) 12_645 ?
Ge3 Ge1 2.550(2) 3_564 ?
Ge3 Ba2" 3.395(5) 17 ?
Ge3 Ba2" 3.395(5) 9 ?
Ge3 Ba2' 3.501(2) 9 ?
Ge3 Ba2' 3.501(2) 7_554 ?
Ge3 Ba2" 3.728(5) 7_554 ?
Ge3 Ba2" 3.728(5) 22_545 ?
Ge3 Ba2" 3.728(5) 16_455 ?
Ge4 Ge5 2.4869(19) 5_545 ?
Ge4 Ge5 2.4869(19) 9 ?
Ge4 Ge6 2.5598(19) 9_456 ?
Ge4 Ge6 2.5598(19) 5_655 ?
Ge4 Ba1 3.4595(13) 5_556 ?
Ge4 Eu1 3.4595(13) 5_556 ?
Ge4 Ba1 3.4595(13) 1_566 ?
Ge4 Eu1 3.4595(13) 1_566 ?
Ge4 Ba2" 3.767(5) 24_456 ?
Ge4 Ba2" 3.767(5) 3_565 ?
Ge5 Ge4 2.4869(19) 7_554 ?
Ge5 Ge6 2.543(2) 17 ?
Ge5 Ge2 2.5562(16) 1_545 ?
Ge5 Ba2" 3.306(5) 11_556 ?
Ge5 Ba2' 3.341(3) 11_556 ?
Ge5 Ba2" 3.370(5) 15 ?
Ge5 Ba3 3.4069(15) 2_556 ?
Ge5 Eu3 3.4069(15) 2_556 ?
Ge5 Ba1 3.6809(18) 1_656 ?
Ge5 Eu1 3.6809(18) 1_656 ?
Ge5 Ba2" 3.819(5) 20_556 ?
Ge6 Ge1 2.539(2) 5_655 ?
Ge6 Ge5 2.543(2) 9 ?
Ge6 Ge4 2.5598(19) 7_464 ?
Ge6 Ba1 3.3838(15) 1_566 ?
Ge6 Eu1 3.3838(15) 1_566 ?
Ge6 Ba2" 3.456(5) 5 ?
Ge6 Eu1 3.5615(15) 7_565 ?
Ge6 Ba1 3.5615(15) 7_565 ?
Ge6 Ba2" 3.611(5) 3_565 ?
Ge6 Ba2' 3.6713(16) 5 ?
Ge6 Ba2" 3.913(5) 19_565 ?
