#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100500.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_8100500
loop_
_publ_author_name
'Preishuber-Pflügl, Helga'
'Klepp, Kurt O.'
_publ_section_title
;
Crystal structure of tetrarubidium hexathiodigermananate(IV), Rb₄Ge₂S₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              387
_journal_page_last               388
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Ge Rb2 S3'
_chemical_formula_structural     'Rb2 Ge S3 '
_chemical_formula_sum            'Ge Rb2 S3'
_chemical_formula_weight         339.71
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 135.06(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.43(5)
_cell_length_b                   6.898(3)
_cell_length_c                   11.15(3)
_cell_measurement_temperature    296.1
_cell_volume                     729.2(33)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ge1 Rb2 S3'
_cod_database_code               8100500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-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
Rb1 Rb -0.12227(10) 0.0000 0.18612(11) 0.0336(2) Uani 1 4 i d S . .
Rb2 Rb 0.28174(9) 0.0000 0.36290(10) 0.0266(2) Uani 1 4 i d S . .
Ge1 Ge 0.43522(8) 0.0000 0.81595(9) 0.0172(2) Uani 1 4 i d S . .
S1 S 0.5000 0.2426(3) 0.0000 0.0274(4) Uani 1 4 g d S . .
S2 S 0.5697(2) 0.0000 0.7754(3) 0.0293(5) Uani 1 4 i d S . .
S3 S 0.2107(2) 0.0000 0.5969(2) 0.0250(5) Uani 1 4 i 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 0.0310(5) 0.0418(5) 0.0206(4) 0.0000 0.0156(4) 0.0000
Rb2 0.0274(4) 0.0361(5) 0.0144(4) 0.0000 0.0141(3) 0.0000
Ge1 0.0170(4) 0.0237(4) 0.0071(4) 0.0000 0.0071(3) 0.0000
S1 0.0374(11) 0.0213(8) 0.0116(8) 0.0000 0.0131(8) 0.0000
S2 0.0217(10) 0.0481(13) 0.0186(10) 0.0000 0.0144(9) 0.0000
S3 0.0165(9) 0.0379(11) 0.0114(9) 0.0000 0.0066(8) 0.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 . S3 . 3.460(11) yes
Rb2 . Ge1 . 3.874(14) yes
Rb2 . S2 . 3.30(1) yes
Rb2 . S3 . 3.351(8) yes
Ge1 . S1 . 2.289(4) yes
Ge1 . S2 . 2.149(8) yes
Ge1 . S3 . 2.151(9) yes
S1 . S2 . 3.641(7) yes
S1 . S3 . 3.656(9) yes
S2 . S3 . 3.690(18) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653816
