#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/00/4310030.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_4310030
loop_
_publ_author_name
'Pavel Karen'
'Emmanuelle Suard'
'François Fauth'
_publ_contact_author_address
; Pavel Karen                             
  Department of Chemistry                 
  University of Oslo                      
  POBox 1033 Blindern                     
  N-0315 OSLO, Norway 
;
_publ_contact_author_email       'pavel.karen at kjemi.uio.no'
_publ_contact_author_fax         '+ 4722855441'
_publ_contact_author_phone       '+ 4722855590'
_publ_section_title
;
Crystal Structure of Stoichiometric YBa2Fe3O8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8170
_journal_page_last               8172
_journal_paper_doi               10.1021/ic048746b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_author_name               'Pavel Karen'
_audit_creation_date             2005-04-23T16:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-04-23T16:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   5.54077
_cell_length_b                   5.54077
_cell_length_c                   23.64884
_cell_volume                     726.023
_computing_structure_refinement  GSAS
_pd_block_id                     2005-04-23T16:53|YBFO8_phase4|Pavel_Karen||
_pd_phase_name                   'magnetic phase 1'
_pd_proc_ls_prof_R_factor        0.0271
_pd_proc_ls_prof_wR_factor       0.0417
_refine_ls_goodness_of_fit_all   1.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic048746bsi20050425_045928_ph4.cif
_cod_data_source_block           YBFO8_phase_4
_cod_original_cell_volume        726.02362
_cod_database_code               4310030
_cod_database_fobs_code          4310030
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x+1/2,+y+1/2,-z
-4 +x,+y,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -x,+y,+z+1/2
103 +x,-y,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +x,-y,-z+1/2
-103 -x,+y,-z+1/2
-104 +x+1/2,+y+1/2,-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
Fe Fe(1) 0.0 0.5 0.25 1.0 Uiso 0.00362(23) 4
Fe Fe(2) 0.0 0.5 0.079960(34) 1.0 Uiso 0.00229(14) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Fe 12.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_pd_block_diffractogram_id
2005-04-23T16:53|YBFO8_H_02|Pavel_Karen|D2B
2005-04-23T16:53|YBFO8_H_03|Pavel_Karen|D2B
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22368
