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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/1/53/98/1539839.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_1539839
loop_
_publ_author_name
'Cordier, S.'
'Sergent, M.'
'Perrin, C.'
_publ_section_title
;
 New series of niobium oxychlorides, M2 RE Nb6 Cl15 O3 (M= monovalent
 cation, RE= rare earth) and M2 U Nb6 Cl15 O3. The crystal structure of
 Cs2 U Nb6 Cl15 O3
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              25
_journal_page_last               33
_journal_volume                  32
_journal_year                    1997
_chemical_formula_sum            'Cl15 Cs2 Nb6 O3 U'
_chemical_name_systematic        'Cs2 U (O3 Cl9 (Nb Cl)6)'
_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                   9.208
_cell_length_b                   9.208
_cell_length_c                   17.095
_cell_volume                     1255.250
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Cordier_MRBUAC_1997_1753.cif
_cod_data_source_block           Cl15Cs2Nb6O3U1
_cod_original_cell_volume        1255.25
_cod_original_formula_sum        'Cl15 Cs2 Nb6 O3 U1'
_cod_database_code               1539839
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
Cs1 Cs+1 0.6667 0.3333 0.04746 1 0.0
Nb1 Nb+2 0.82015 0.01503 0.68196 1 0.0
Cl3 Cl-1 0.22 0.0161 0.08599 1 0.0
O1 O-2 0.1838 0.3676 0.25 1 0.0
U1 U+4 0.6667 0.3333 0.75 1 0.0
Cl1 Cl-1 0.6024 0.0741 0.6164 1 0.0
Cl2 Cl-1 0.4232 0.2116 0.25 1 0.0
