#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020160.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_2020160
loop_
_publ_author_name
'Fan, H.-F.'
'Yao, J.-X.'
'Main, P.'
'Woolfson, M.M.'
_publ_section_title
;
 On the application of phase relationships to complex structures. XXIII.
 Automatic determination of crystal structures having pseudo-translational
 symmetry by a modified MULTAN procedure
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              566
_journal_page_last               569
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'C2 Ba Ce F O6'
_chemical_name_systematic        'Ba Ce F (C O3)2'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.07
_cell_length_b                   5.07
_cell_length_c                   38.40799
_cell_volume                     855.004
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Fan_ACSCEE_1983_258.cif
_cod_data_source_block           C2Ba1Ce1F1O6
_cod_original_formula_sum        'C2 Ba1 Ce1 F1 O6'
_cod_database_code               2020160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O2 O-2 0.1489 0.2978 0.3947 1 0.0
Ba2 Ba+2 0 0 0.5009 1 0.0
Ce2 Ce+3 0 0 0.7451 1 0.0
C2 C+4 0 0 0.3936 1 0.0
O3 O-2 0.2816 0.1408 0.6082 1 0.0
O1 O-2 0.1482 0.2964 0.1268 1 0.0
C4 C+4 0 0 0.8735 1 0.0
C1 C+4 0 0 0.1272 1 0.0
Ce1 Ce+3 0 0 0.2553 1 0.0
O4 O-2 0.2926 0.1463 0.8724 1 0.0
F1 F-1 0 0 0.317 1 0.0
F2 F-1 0 0 0.6849 1 0.0
C3 C+4 0 0 0.6086 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
