#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105871.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_7105871
loop_
_publ_author_name
'Emma McCabe'
'David Free'
'John Evans'
_publ_section_title
;
 A new iron oxyselenide Ce2O2FeSe2: synthesis and characterisation
;
_journal_name_full               Chem.Commun.
_journal_page_first              1261
_journal_paper_doi               10.1039/c0cc03477k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'Ce2 Fe O2 Se2'
_chemical_formula_weight         525.987
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.700400(26)
_cell_length_b                   5.719460(26)
_cell_length_c                   17.313420(87)
_cell_measurement_temperature    295
_cell_volume                     564.473(5)
_diffrn_ambient_temperature      295
_cod_data_source_file            C0CC03477K.TXT
_cod_data_source_block           Ce2O2FeSe2_295K
_cod_original_cell_volume        564.4731(46)
_cod_original_sg_symbol_H-M      Imcb
_cod_original_formula_sum        Ce2O2FeSe2
_cod_database_code               7105871
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y+1/2, z+1/2'
'-x, y, z'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x, -y+1/2, z+1/2'
'x, y, z'
'x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, y, -z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 8 0 0.25169(25) 0.319560(22) 1 0.343(40)
Fe1 Fe 4 0.75 0.5 0 0.0310(22) 0.702(46)
Fe2 Fe 4 0.25 0 0 0.9690(22) 0.702(46)
O1 O 8 0.25 0.5 0.247971(99) 1 0.505(47)
Se1 Se 8 0.5 0.24192(28) -0.082539(34) 1 0.686(39)
