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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/02/2020261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020261
loop_
_publ_author_name
'Ihmaine, S.'
'Perrin, C.'
'Sergent, M.'
_publ_section_title
;
 Structure of a new quaternary niobium chloride with Nb6 clusters: Cs Lu
 Nb6 Cl18
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              705
_journal_page_last               707
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Cl18 Cs Lu Nb6'
_chemical_name_systematic        'Cs Lu ((Nb6 Cl12) Cl6)'
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.1882
_cell_length_b                   9.1882
_cell_length_c                   17.1681
_cell_volume                     1255.202
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Ihmaine_ACSCEE_1989_724.cif
_cod_data_source_block           Cl18Cs1Lu1Nb6
_cod_original_formula_sum        'Cl18 Cs1 Lu1 Nb6'
_cod_database_code               2020261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z+1/2
x,x-y,-z+1/2
-x+y,y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,z-1/2
-x,-x+y,z-1/2
x-y,-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
Cl3 Cl-1 0.76373 0.95263 0.16187 1 0.0
Cl2 Cl-1 0.57734 0.71931 0.00136 1 0.0
Nb1 Nb+2 0.2004 0.0413 0.06913 1 0.0
Cl1 Cl-1 0.08822 0.63571 0.83765 1 0.0
Cs1 Cs+1 0.6667 0.3333 0.75 1 0.0
Lu1 Lu+3 0.6667 0.3333 0.25 1 0.0
