#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118236.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_4118236
loop_
_publ_author_name
'Takafumi Yamamoto'
'Yoji Kobayashi'
'Naoaki Hayashi'
'Cédric Tassel'
'Takashi Saito'
'Shoji Yamanaka'
'Mikio Takano'
'Kenji Ohoyama'
'Yuichi Shimakawa'
'Kazuyoshi Yoshimura'
'Hiroshi Kageyama'
_publ_section_title
;
 (Sr1-xBax)FeO2 (0.4 <=x<= 1): A New Oxygen-Deficient Perovskite Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11444
_journal_page_last               11454
_journal_paper_doi               10.1021/ja3007403
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ba0.8 Fe O2 Sr0.2'
_space_group_IT_number           123
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.30167(16)
_cell_length_b                   8.30167(16)
_cell_length_c                   3.84632(9)
_cell_volume                     265.080(10)
_pd_phase_name                   'New structure'
_cod_data_source_file            ja3007403_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_formula_sum        'Fe O2 Sr0.2 Ba0.8'
_cod_database_code               4118236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sr 0.200 0.236670 0.236670 0.500000 Biso 0.774646 Sr
Ba 0.800 0.236670 0.236670 0.500000 Biso 0.774646 Ba
Fe1 1.0 0 0 0 Biso 0.839074 Fe
Fe2 0.208 0.500000 0 0 Biso 0.617916 Fe
Fe2' 0.396 0.500000 0.042080 0 Biso 0.617916 Fe
Fe3 1.0 0.500000 0.500000 0 Biso 3.923234 Fe
O1 1.0 0.28327(42) 0 0 Biso 1.828483 O
O2 0.604 0.2665(8) 0.500000 0 Biso 2.558043 O
O3 1.0 0 0 0.500000 Biso 0.266400 O
O4 0.583 0.500000 0.500000 0.500000 Biso 19.383297 O
