data_1504314
_publ_contact_author_address
'Dept. of Chemistry, Johns Hopkins University'
_publ_contact_author_email       mcqueen@jhu.edu
_publ_contact_author_name        'Tyrel M. McQueen'
_publ_section_title
;
 Iron displacements and magnetoelastic coupling in the antiferromagnetic
 spin-ladder compound BaFe_{2}Se_{3}
;
_journal_issue                   18
_journal_name_full               'Physical Review B'
_journal_page_first              180409
_journal_paper_doi               10.1103/PhysRevB.84.180409
_journal_volume                  84
_journal_year                    2011
_chemical_formula_sum            'Ba Fe2 Se3'
_chemical_formula_weight         485.90
_chemical_name_common            'Barium Iron Selenide'
_chemical_name_systematic        'Barium Diiron(II) Triselenide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.88345(24)
_cell_length_b                   5.41411(10)
_cell_length_c                   9.14086(20)
_cell_volume                     588.11(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      5
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     white-beam
_diffrn_radiation_wavelength_details
'Time-of-Flight Neutron, HIPD, Lujan-LANSCE-Los Alamos'
_exptl_crystal_density_diffrn    5.488
_refine_ls_goodness_of_fit_all   0.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.03
_[local]_cod_data_source_file    BaFe2Se3_5K_ICSD.cif
_[local]_cod_data_source_block   BaFe2Se3_5K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        588.10797
_cod_database_code               1504314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ba1 0.186(4) 0.25000 0.517(7) 0.015(14) 1.00000 Uiso Ba
Fe1 0.4927(16) 0.002(4) 0.3535(15) 0.005(6) 1.00000 Uiso Fe
Se1 0.355(2) 0.25000 0.233(3) 0.005(6) 1.00000 Uiso Se
Se2 0.629(2) 0.25000 0.490(4) 0.005(6) 1.00000 Uiso Se
Se3 0.402(2) 0.25000 0.818(3) 0.005(6) 1.00000 Uiso Se
