#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504313.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_1504313
loop_
_publ_author_name
'Caron, J.'
'Neilson, J.'
'Miller, D.'
'Llobet, A.'
'McQueen, T.'
_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_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.9996(23)
_cell_length_b                   5.4711(10)
_cell_length_c                   9.2156(18)
_cell_volume                     605.0(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_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    5.335
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            BaFe2Se3_300K_ICSD.cif
_cod_data_source_block           BaFe2Se3_300K_publ
_cod_original_cell_volume        605.02(34)
_cod_database_code               1504313
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ba Ba1 0.18413(23) 0.25 0.5106(5) 1.0 Uiso 0.0355(8) 4
Fe Fe1 0.49472(10) -0.00069(28) 0.35464(10) 1.0 Uiso 0.00941(21) 8
Se Se1 0.35688(14) 0.25 0.23051(18) 1.0 Uiso 0.01203(22) 4
Se Se2 0.62733(13) 0.25 0.49293(25) 1.0 Uiso 0.01203(22) 4
Se Se3 0.39808(14) 0.25 0.81742(18) 1.0 Uiso 0.01203(22) 4
