#\#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     76
_experiment_temperature     63

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ3+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure, except for the relative coordinates of the Fe sites, are not specified. Here one retrieved from the ICSD corresponding to a determination at 293K by a different work is used.
Between 119K and 76K an incommensurate magnetic phase is reported, but the information given about its structure is ambiguous or insufficient and it is not included in this database.
Below 52.5K another commensurate magnetic phase is reported (see #2.75).
;

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

_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]

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

_space_group_magn.number_BNS  62.451
_space_group_magn.name_BNS  "P_b n m a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.70300
_cell_length_b                 9.90180
_cell_length_c                 7.91120
_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+1/2,y+1/2,-z+1/2,+1 
3 -x,-y,z+1/2,+1 
4 x+1/2,-y+1/2,-z,+1 
5 -x,-y,-z,+1 
6 x+1/2,-y+1/2,z+1/2,+1 
7 x,y,-z+1/2,+1 
8 -x+1/2,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
Sr1 Sr 0.59378 0.15631 0.00000 1
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.25790 0.09380 0.25000 1
S1 S 0.90106 0.16083 0.25000 1
O1 O 0.00000 0.50000 0.25000 1
O2 O 0.73210 0.40890 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 0.0 0.0 0.0 mx,my,0 0.0 ? ?
Fe2 0.0 0.0 3.21(1) 0,0,mz 3.21(1) ? ?

