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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/26/7222645.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_7222645
loop_
_publ_author_name
'Naegele, A.'
'Day, C.'
'Lachgar, A.'
'Meyer, H.J.'
_publ_section_title
;
 Interpenetrierende Clustergaenge in der Kristallstruktur von K0.77 Nb6
 Cl15
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              1238
_journal_page_last               1240
_journal_volume                  56
_journal_year                    2001
_chemical_formula_sum            'Cl15 Cs Nb6'
_chemical_name_systematic        'Cs (Nb6 Cl15)'
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8948
_cell_length_b                   13.4397
_cell_length_c                   9.2437
_cell_volume                     2223.117
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Naegele_ZNBSEN_2001_331.cif
_cod_data_source_block           Cl15Cs1Nb6
_cod_original_formula_sum        'Cl15 Cs1 Nb6'
_cod_database_code               7222645
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z
x+1/2,-y,-z
-x,y,-z
-x,-y,-z
x-1/2,y,-z
-x-1/2,y,z
x,-y,z
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
Cl9 Cl-1 0.59606 0.372 0.23579 1 0.0
Cl10 Cl-1 0.43687 0.25049 0.1567 1 0.0
Cl11 Cl-1 0.4419 0 0.1456 1 0.0
Cs1 Cs+1 0.25 0.5 0.03754 1 0.0
Nb5 Nb+2 0.25 0 0.92482 1 0.0
Cl7 Cl-1 0.25 0.25507 0.1423 1 0.0
Nb2 Nb+2 0.6085 0.5 0.42437 1 0.0
Cs4 Cs+1 0.25 0.257 0.677 0.01 0.0
Cl6 Cl-1 0.34076 0.37536 0.4116 1 0.0
Cl3 Cl-1 0.25 0 0.647 1 0.0
Cl2 Cl-1 0.34704 0.12763 0.88581 1 0.0
Cl8 Cl-1 0.5 0.24597 0.5 1 0.0
Cl5 Cl-1 0.34372 0.12802 0.40995 1 0.0
Cs3 Cs+1 0.5 0 0.5 0.17 0.0
Cl1 Cl-1 0.25 0.5 0.6722 1 0.0
Nb4 Nb+2 0.25 0 0.36677 1 0.0
Cs2 Cs+1 0.53087 0 0.417 0.4 0.0
Cl4 Cl-1 0.43747 0.5 0.1468 1 0.0
Nb1 Nb+2 0.47254 0.39083 0.34948 1 0.0
Nb3 Nb+2 0.33271 0.10983 0.14731 1 0.0
