#\#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 S2 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         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    293
_temperature_cell_parameters            293

_atomic_positions_source_database_code_ICSD  254367
_atomic_positions_source_other               .

_transition_temperature     52.5
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ3+ 1 1 . primary 3 .
mS3+S4+ 2 2 general primary 8 .
mZ4+ 1 1 . secondary 3 no

_exptl_crystal_magnetic_properties_details
;
NPD
The structure is reported in the paper with insufficient or ambiguous information. The figures in the paper have been used here to infer the actual model being reported. Some misinterpretation of the figures and/or the information given in the text may have happened. 
Above 52.5K two other magnetic phases are reported. A 1k phase up to 76K with only Fe2 magnetically ordered (see #1.625), and an incommensurate one between 76K and 119K (not included in this database because of insufficient or ambiguous information).
A secondary irrep with k=(0,0,1/2) is allowed by the MSG, but not present in the model
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two irreps as primary, one for the Fe2 ordering and another one for Fe1. They represent two order parameters with different temperature transitions (76K for Fe2 (irrep mZ3+) and 52.5K for Fe1 (irrep mS3+S4+)). This latter with also some weak component producing the canting of the Fe2 moments with respect to the c axis.
;

_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 [0 0 1/2]
k2 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a-1/2b,c,-a;0,0,0'

_space_group_magn.number_BNS  14.83
_space_group_magn.name_BNS  "P_A 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 15.40600
_cell_length_b                 19.80360
_cell_length_c                 7.91120
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,-y,z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,y,-z+1/2,+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+1/2,y+1/2,z,+1 
4 x,y+1/2,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
Sr1_1 Sr 0.79689 0.07816 0.00000 1
Sr1_2 Sr 0.29689 0.07816 0.00000 1
Sr1_3 Sr 0.04689 0.17184 0.00000 1
Sr1_4 Sr 0.54689 0.17184 0.00000 1
Fe1_1 Fe 0.00000 0.00000 0.00000 1
Fe1_2 Fe 0.00000 0.00000 0.50000 1
Fe1_3 Fe 0.75000 0.25000 0.50000 1
Fe1_4 Fe 0.75000 0.25000 0.00000 1
Fe2_1 Fe 0.12890 0.04528 0.25000 1
Fe2_2 Fe 0.37890 0.20472 0.75000 1
S1_1 S -0.04947 0.08042 0.25000 1
S1_2 S 0.20053 0.16959 0.75000 1
O1_1 O 0.00000 0.25000 0.75000 1
O1_2 O 0.25000 0.00000 0.75000 1
O2_1 O 0.86605 0.20445 0.00000 1
O2_2 O 0.36605 0.20445 0.00000 1
O2_3 O 0.11605 0.04555 0.00000 1
O2_4 O 0.61605 0.04555 0.00000 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_1 -3.39(4) -1.6(2) 0.0 mx,my,0 3.75(9) ? ?
Fe1_2 -3.39(4) -1.6(2) 0.0 mx,my,0 3.75(9) ? ?
Fe1_3 -3.39(4) 1.6(2) 0.0 mx,my,0 3.75(9) ? ?
Fe1_4 -3.39(4) 1.6(2) 0.0 mx,my,0 3.75(9) ? ?
Fe2_1 1.50(3)  0.19(8) 3.27(2) mx,my,mz 3.60(2) ? ?
Fe2_2 -1.50(3) -0.19(8) -3.27(2) mx,my,mz 3.60(2) ? ?

