#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100898.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_8100898
loop_
_publ_author_name
'Schlirf, Jens'
'Deiseroth, Hans Jörg'
_publ_section_title
;Crystal structure of hexacesium hexaselenido-digermanate(III),
 Cs₆Ge₂Se₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Cs6 Ge2 Se6'
_chemical_formula_sum            'Cs6 Ge2 Se6'
_chemical_formula_weight         1416.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.280(3)
_cell_length_b                   13.528(3)
_cell_length_c                   9.621(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2104.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.471
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.77802(2) -0.02458(3) -0.19190(5) 0.04397(13) Uani 1 8 f d . . .
Cs2 Cs 0.59492(2) -0.20100(3) 0.12209(4) 0.03661(11) Uani 1 8 f d . . .
Cs3 Cs 0.5000 0.09239(4) 0.2500 0.03150(12) Uani 1 4 e d S . .
Cs4 Cs 0.5000 0.57846(4) -0.2500 0.02907(12) Uani 1 4 e d S . .
Se1 Se 0.68376(3) 0.26385(4) 0.28565(5) 0.02354(12) Uani 1 8 f d . . .
Se2 Se 0.62156(3) 0.08581(4) -0.02693(6) 0.02581(12) Uani 1 8 f d . . .
Se3 Se 0.59077(3) 0.36589(4) -0.07126(6) 0.02616(12) Uani 1 8 f d . . .
Ge Ge 0.67842(3) 0.24344(4) 0.03914(5) 0.01754(11) Uani 1 8 f 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
Cs1 Se2 3.4902(9) . ?
Cs1 Se1 3.5779(9) 6 ?
Cs1 Se3 3.6174(10) 4_644 ?
Cs1 Se1 3.7111(10) 7_655 ?
Cs1 Se3 3.7841(11) 7_655 ?
Cs1 Se2 3.9557(14) 6 ?
Cs1 Cs4 3.9732(8) 3_545 ?
Cs1 Ge 4.1090(10) 7_655 ?
Cs1 Ge 4.1367(10) 6 ?
Cs1 Cs2 4.2646(10) 7_645 ?
Cs1 Cs2 4.4895(11) 6 ?
Cs1 Cs3 4.5880(9) 5_655 ?
Cs2 Se1 3.6400(10) 4_645 ?
Cs2 Se2 3.6983(10) 6_556 ?
Cs2 Se3 3.7055(9) 6_556 ?
Cs2 Se3 3.7428(9) 5_655 ?
Cs2 Se1 3.7928(11) 6 ?
Cs2 Se2 3.8645(10) 5_655 ?
Cs2 Cs3 4.0089(11) 5_655 ?
Cs2 Ge 4.1236(12) 6_556 ?
Cs2 Cs2 4.1695(13) 2_655 ?
Cs2 Se2 4.1765(11) . ?
Cs2 Cs1 4.2646(10) 7_645 ?
Cs2 Cs3 4.4833(10) . ?
Cs3 Se2 3.5006(10) 2_655 ?
Cs3 Se2 3.5006(10) . ?
Cs3 Se2 3.6528(10) 5_655 ?
Cs3 Se2 3.6528(10) 6_556 ?
Cs3 Se1 3.7694(8) . ?
Cs3 Se1 3.7694(8) 2_655 ?
Cs3 Cs2 4.0089(11) 6_556 ?
Cs3 Cs2 4.0089(11) 5_655 ?
Cs3 Ge 4.2548(10) 2_655 ?
Cs3 Ge 4.2548(10) . ?
Cs3 Cs4 4.4526(12) 5_665 ?
Cs4 Se3 3.5801(9) 2_654 ?
Cs4 Se3 3.5801(9) . ?
Cs4 Se3 3.6565(10) 5_665 ?
Cs4 Se3 3.6565(10) 6_565 ?
Cs4 Se1 3.6577(8) 6_565 ?
Cs4 Se1 3.6577(8) 5_665 ?
Cs4 Cs1 3.9732(8) 3_455 ?
Cs4 Cs1 3.9732(8) 4_654 ?
Cs4 Cs3 4.4526(12) 5_665 ?
Cs4 Cs2 4.7763(10) 1_565 ?
Cs4 Cs2 4.7763(10) 2_664 ?
Cs4 Cs4 5.2581(10) 5_664 ?
Se1 Ge 2.3791(9) . ?
Se1 Cs1 3.5779(9) 6_556 ?
Se1 Cs2 3.6400(10) 4_655 ?
Se1 Cs4 3.6577(8) 5_665 ?
Se1 Cs1 3.7111(10) 7_655 ?
Se1 Cs2 3.7928(11) 6_556 ?
Se2 Ge 2.3814(8) . ?
Se2 Cs3 3.6528(10) 5_655 ?
Se2 Cs2 3.6983(10) 6 ?
Se2 Cs2 3.8645(10) 5_655 ?
Se2 Cs1 3.9557(14) 6_556 ?
Se3 Ge 2.3568(9) . ?
Se3 Cs1 3.6174(10) 4_654 ?
Se3 Cs4 3.6565(10) 5_665 ?
Se3 Cs2 3.7055(9) 6 ?
Se3 Cs2 3.7428(9) 5_655 ?
Se3 Cs1 3.7841(11) 7_655 ?
Ge Ge 2.5378(11) 7_655 ?
Ge Cs1 4.1090(10) 7_655 ?
Ge Cs2 4.1236(12) 6 ?
Ge Cs1 4.1367(10) 6_556 ?
