#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101259.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_8101259
loop_
_publ_author_name
'von Schnering, Hans Georg'
'Kroener, Rudolf'
'Baitinger, Michael'
'Peters, Karl'
'Nesper, Reinhard'
'Grin, Yuri'
_publ_section_title
;
Crystal structure of the defect clathrate Cs₈Sn~44◊2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'Cs8 Sn44'
_chemical_formula_weight         6285.60
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.1050(10)
_cell_length_b                   12.1050(10)
_cell_length_c                   12.1050(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1773.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.107
_cod_database_code               8101259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, z, x'
'z, x, y'
'x, y, -z'
'y, z, -x'
'z, x, -y'
'y, -z, -x'
'z, -x, -y'
'-z, x, -y'
'-x, y, -z'
'-y, z, -x'
'x, -y, -z'
'y+1/2, x+1/2, z+1/2'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'y+1/2, x+1/2, -z+1/2'
'z+1/2, y+1/2, -x+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-x+1/2, z+1/2, -y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'y+1/2, -x+1/2, -z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x, -y, -z'
'-y, -z, -x'
'-z, -x, -y'
'-x, -y, z'
'-y, -z, x'
'-z, -x, y'
'-y, z, x'
'-z, x, y'
'z, -x, y'
'x, -y, z'
'y, -z, x'
'-x, y, z'
'-y-1/2, -x-1/2, -z-1/2'
'-z-1/2, -y-1/2, -x-1/2'
'-x-1/2, -z-1/2, -y-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-x-1/2, -z-1/2, y-1/2'
'z-1/2, -y-1/2, x-1/2'
'x-1/2, -z-1/2, y-1/2'
'-x-1/2, z-1/2, y-1/2'
'-y-1/2, x-1/2, z-1/2'
'-z-1/2, y-1/2, x-1/2'
'y-1/2, -x-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.0000 0.0203(4) Uani 1 2 d S . .
Cs2 Cs 0.2500 0.5000 0.0000 0.0407(4) Uani 1 4 d S . .
Sn1 Sn 0.2500 0.0000 0.5000 0.0168(6) Uani 0.666(4) 4 d SP . .
Sn2 Sn 0.18309(3) 0.18309(3) 0.18309(3) 0.0236(2) Uani 1 16 d S . .
Sn31 Sn 0.0000 0.3066(10) 0.1143(5) 0.0218(10) Uani 0.70(4) 24 d SP . .
Sn32 Sn 0.0000 0.347(2) 0.1346(13) 0.022(3) Uani 0.31(4) 24 d SP . .
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
Cs1 Sn2 3.8388(7) 25 ?
Cs1 Sn2 3.8388(7) . ?
Cs1 Sn2 3.8388(7) 9 ?
Cs1 Sn2 3.8388(7) 7 ?
Cs1 Sn2 3.8388(7) 28 ?
Cs1 Sn2 3.8388(7) 33 ?
Cs1 Sn2 3.8388(7) 31 ?
Cs1 Sn2 3.8388(7) 4 ?
Cs1 Sn31 3.961(13) . ?
Cs1 Sn31 3.961(13) 27 ?
Cs1 Sn31 3.961(13) 3 ?
Cs1 Sn31 3.961(13) 26 ?
Cs1 Sn31 3.961(13) 2 ?
Cs1 Sn31 3.961(13) 25 ?
Cs1 Sn31 3.961(13) 31 ?
Cs1 Sn31 3.961(13) 7 ?
Cs1 Sn31 3.961(13) 30 ?
Cs1 Sn31 3.961(13) 6 ?
Cs1 Sn31 3.961(13) 28 ?
Cs1 Sn31 3.961(13) 4 ?
Cs2 Sn32 3.905(7) 18 ?
Cs2 Sn32 3.905(7) 4 ?
Cs2 Sn32 3.905(7) . ?
Cs2 Sn32 3.905(7) 39_666 ?
Cs2 Sn32 3.905(7) 15_554 ?
Cs2 Sn32 3.905(7) 25_565 ?
Cs2 Sn32 3.905(7) 42_665 ?
Cs2 Sn32 3.905(7) 28_565 ?
Cs2 Sn31 4.068(5) 18 ?
Cs2 Sn31 4.068(5) 4 ?
Cs2 Sn31 4.068(5) . ?
Cs2 Sn31 4.068(5) 39_666 ?
Cs2 Sn31 4.068(5) 15_554 ?
Cs2 Sn31 4.068(5) 25_565 ?
Cs2 Sn31 4.068(5) 42_665 ?
Cs2 Sn31 4.068(5) 28_565 ?
Cs2 Sn1 4.2798(4) 27_665 ?
Cs2 Sn1 4.2798(4) 26_565 ?
Cs2 Sn1 4.2798(4) 3 ?
Cs2 Sn1 4.2798(4) 2 ?
Sn1 Sn32 2.32(3) 38_666 ?
Sn1 Sn32 2.32(3) 3 ?
Sn1 Sn32 2.32(3) 19_545 ?
Sn1 Sn32 2.32(3) 6_556 ?
Sn1 Sn31 2.860(13) 38_666 ?
Sn1 Sn31 2.860(13) 3 ?
Sn1 Sn31 2.860(13) 19_545 ?
Sn1 Sn31 2.860(13) 6_556 ?
Sn1 Cs2 4.2798(4) 27_556 ?
Sn1 Cs2 4.2798(4) 26_656 ?
Sn1 Cs2 4.2798(4) 3 ?
Sn1 Cs2 4.2798(4) 2 ?
Sn1 Sn2 4.5038(4) 40_666 ?
Sn1 Sn2 4.5038(4) 33 ?
Sn1 Sn2 4.5038(4) 19_545 ?
Sn1 Sn2 4.5038(4) 4_556 ?
Sn1 Sn2 4.5038(4) 37_666 ?
Sn1 Sn2 4.5038(4) . ?
Sn1 Sn2 4.5038(4) 45_656 ?
Sn1 Sn2 4.5038(4) 7_556 ?
Sn2 Sn31 2.800(5) 3 ?
Sn2 Sn31 2.800(5) 2 ?
Sn2 Sn31 2.800(5) . ?
Sn2 Sn2 2.8057(13) 37_666 ?
Sn2 Sn32 3.031(15) 3 ?
Sn2 Sn32 3.031(15) . ?
Sn2 Sn32 3.031(15) 2 ?
Sn2 Sn2 4.4326(8) 33 ?
Sn2 Sn2 4.4326(8) 31 ?
Sn2 Sn2 4.4326(8) 4 ?
Sn2 Sn32 4.441(6) 39_666 ?
Sn2 Sn32 4.441(6) 38_666 ?
Sn2 Sn32 4.441(6) 37_666 ?
Sn2 Sn31 4.484(9) 7 ?
Sn2 Sn31 4.484(9) 30 ?
Sn2 Sn31 4.484(9) 4 ?
Sn2 Cs2 4.5038(4) 3 ?
Sn31 Sn32 0.545(18) . ?
Sn31 Sn31 2.766(12) 4 ?
Sn31 Sn2 2.800(5) 31 ?
Sn31 Sn1 2.860(13) 2 ?
Sn31 Sn32 3.05(2) 4 ?
Sn31 Cs2 4.068(5) 25_565 ?
Sn31 Sn32 4.20(4) 28_565 ?
Sn31 Sn32 4.26(3) 37_666 ?
Sn31 Sn32 4.26(3) 16_455 ?
Sn31 Sn2 4.484(9) 9 ?
Sn31 Sn2 4.484(9) 4 ?
Sn31 Sn2 4.555(4) 37_666 ?
Sn31 Sn2 4.555(4) 21_455 ?
Sn31 Sn31 4.595(15) 31 ?
Sn31 Sn31 4.595(15) 30 ?
Sn31 Sn31 4.595(15) 2 ?
Sn31 Sn31 4.595(15) 3 ?
Sn32 Sn1 2.32(3) 2 ?
Sn32 Sn2 3.031(15) 31 ?
Sn32 Sn31 3.05(2) 4 ?
Sn32 Sn32 3.26(3) 4 ?
Sn32 Cs2 3.905(7) 25_565 ?
Sn32 Sn31 4.20(4) 28_565 ?
Sn32 Sn31 4.26(3) 37_666 ?
Sn32 Sn31 4.26(3) 16_455 ?
Sn32 Sn2 4.441(6) 37_666 ?
