#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:14:32
# Database entry: 1.124 YBaFe4O7
# Cif-like file for the case 1.124


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Y Ba Fe4 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal ofSolid State Chemistry"
_citation_journal_volume        205
_citation_page_first            225
_citation_page_last             235
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1016/j.jssc.2013.06.002

loop_
_citation_author_name
"V. Duffort"
"T. Sarkar"
"V. Caignaert"
"V. Pralong"
"B. Raveau"
"M. Avdeev"
"A. Cervellino"
"J. Waerenborgh"
"E. Tsipis"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     95
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
Monoclinic paramagnetic phase. Tetragonal phase with space group I-4 above 180K.
semiconductor
atomic positions from measurement at 110K
positional structure differs only by displacements of the order of 0.1 A from the tetragonal configuration
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active (equivalence with magnetic group)
;

_parent_space_group.name_H-M_alt  'P  2_1'
_parent_space_group.IT_number                       4
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,b,a;0,0,0'


_space_group_magn.number_BNS  4.10
_space_group_magn.name_BNS  "P_a  2_1"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 6.26460
_cell_length_b                 9.11100
_cell_length_c                 12.4136
_cell_angle_alpha              90.00
_cell_angle_beta               89.365
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,y+1/2,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.75000 0.75000 0.12700 1
Ba1 Ba 0.73600 0.50000 0.37650 1
Fe1 Fe 0.73500 0.13000 0.00200 1
Fe2 Fe 0.49100 0.37800 0.13500 1
Fe3 Fe 0.98100 0.36900 0.11600 1
Fe4 Fe 0.77400 0.14000 0.23450 1
O1 O 0.74900 0.50000 0.11750 1
O2 O 0.73500 0.00000 0.12450 1
O3 O 0.53600 0.26400 0.26250 1
O4 O 0.94700 0.28400 0.46850 1
O5 O 0.06300 0.21400 0.22450 1
O6 O 0.47000 0.23400 0.02150 1
O7 O 0.75000 0.00700 0.37500 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 0.0 -2.63(16) 0.0 mx,my,mz
Fe2 0.0 -3.11(16) 0.0 mx,my,mz
Fe3 0.0 2.58(11) 0.0 mx,my,mz
Fe4 -1.20(15) -1.66(16) 1.24(32) mx,my,mz

