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#$Date: 2015-10-21 20:29:45 +0300 (Wed, 21 Oct 2015) $
#$Revision: 169531 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/02/1540281.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_1540281
loop_
_publ_author_name
'Liess, H.'
'Steffen, F.'
'Meyer, G.'
_publ_section_title
;
 Qauternary chlorides and bromides with interstitially stabilized double
 octahedra, A2 (Gd10 (C2)2) Cl19 (A= Rb, Cs), A2 (Gd10 (C2)2) Br10 (A= K,
 Rb), Rb2 (Tb10 (C2)2) Br19, and K2 (Gd10 (C2)2) Br20
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              242
_journal_page_last               247
_journal_volume                  246
_journal_year                    1997
_chemical_formula_sum            'C4 Cl19 Cs2 Gd10'
_chemical_name_systematic        'Cs2 (Gd10 (C2)2) Cl19'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.344
_cell_length_b                   22.434
_cell_length_c                   13.924
_cell_volume                     3855.908
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Liess_JALCEU_1997_1791.cif
_cod_data_source_block           C4Cl19Cs2Gd10
_cod_database_code               1540281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x,y,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z-1/2
-x-1/2,y-1/2,z
x,-y,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_occupancy
_atom_site_U_iso_or_equiv
Cl11 Cl-1 0 0.426 0.75 1 0.0
Gd4 Gd+3 0.1169 0.3339 0.8187 1 0.0
Cl6 Cl-1 -0.0135 0.3458 0.5035 1 0.0
C1 C-3 0.0313 0.0907 0.7068 1 0.0
Cl7 Cl-1 0.2533 0.4029 0.4059 1 0.0
Cl2 Cl-1 0.2524 -0.072 0.9033 1 0.0
Cl10 Cl-1 0.2659 0.0097 0.6651 1 0.0
Cl8 Cl-1 0 -0.0717 0.75 1 0.0
Cl5 Cl-1 0.2434 0.246 0.3988 1 0.0
Gd2 Gd+3 0.1219 0.0191 0.8145 1 0.0
Gd1 Gd+3 0.1338 0.2704 0.5782 1 0.0
Cl3 Cl-1 0.2621 0.1779 0.6536 1 0.0
Cs2 Cs+1 0.5 0 0 1 0.0
Cl1 Cl-1 0.0087 0.1769 0.4975 1 0.0
Gd3 Gd+3 0.1361 0.0881 0.5783 1 0.0
Cl4 Cl-1 0 0 0.5 1 0.0
Gd5 Gd+3 0.1047 0.1757 0.8151 1 0.0
Cs1 Cs+1 0 0.2349 0.25 1 0.0
C2 C-3 0.0329 0.2617 0.7071 1 0.0
Cl9 Cl-1 0.2653 0.3447 0.6712 1 0.0
