#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/29/2021

data_5yOhtAoR
_audit_creation_date            2021-10-29
_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                    "Sr2 Fe3 Se2 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        532
_citation_page_first            .
_citation_page_last             .
_citation_article_id            167936
_citation_year                  2021
_citation_DOI                   10.1016/j.jmmm.2021.167936

loop_
_citation_author_name
"H. Guo"
"M.T. Fernandez-Diaz"
"K.T. Lai"
"M. Valldor"
"A.C. Komarek"

_temperature_position_structure         55
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   4828
_atomic_positions_source_other                 .

_transition_temperature     95(7)
_experiment_temperature     79

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2 2 2 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
See #1.463 for a similar model proposed for this structure at 55K
Position structure is not specified. Here the positional structure determined at 55K by another study and retrieved from the ICSD is used.
Between 112(3)K and 95(7)K an incommensurate magnetic phase is reported. It is not included in this database because of insufficient or ambiguous information.
Below 42.0(4)K another commensurate magnetic phase is reported (see #2.76).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
K1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;7/8,0,1/4'

_space_group_magn.number_BNS  36.178
_space_group_magn.name_BNS  "C_a m c 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 15.5926
_cell_length_b                 10.2008
_cell_length_c                 7.9790
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+3/4,y+1/2,-z+1/2,+1 
3 x,y,-z+1/2,+1 
4 -x+3/4,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+1/2,y,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,y,z,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1_1 Sr 0.0445 0.3519 0.0000 1
Sr1_2 Sr 0.9556 0.6481 0.0000 1
Fe1 Fe 0.0000 0.0000 0.0000 1
Fe2_1 Fe 0.1285 0.0893 0.2500 1
Fe2_2 Fe 0.8716 0.9107 0.2500 1
Se1_1 Se 0.2000 0.3327 0.2500 1
Se1_2 Se 0.8000 0.6673 0.2500 1
O1 O 0.0000 0.5000 0.2500 1
O2_1 O 0.1139 0.0862 0.0000 1
O2_2 O 0.8861 0.9138 0.0000 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 0.0 0.0 0.0 mx,my,0 0.0 ? ?
Fe2_1 0.0 0.0 2.78(3) 0,0,mz 2.78(3) ? ?
Fe2_2 0.0 0.0 2.78(3) 0,0,mz 2.78(3) ? ?

