#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/20/2024 

data_5yOhtAoR
_audit_creation_date            2024-10-20
_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                    "La0.5 Sr3.5 Fe3 O7.5 F2.6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        63
_citation_page_first            20427
_citation_page_last             20437
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.inorgchem.4c02835

loop_
_citation_author_name
"A. Bivour"
"J. Jacobs"
"F. Daumann"
"G. Horner"
"B. Weber"
"C. Ritter"
"S. G. Ebbinghaus"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     >450
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  61.433
_space_group_magn.name_BNS  "P b c a.1"
_space_group_magn.point_group_name  "mmm.1"
_space_group_magn.point_group_number  "8.1.24"
_cell_length_a                 5.53740(8)
_cell_length_b                 5.54407(8)
_cell_length_c                 29.25407(18)
_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 
3 -x,y+1/2,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z,+1 
7 x,-y+1/2,z+1/2,+1 
8 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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.00000 0.50000 1.
Fe2 Fe 0.4944(19) 0.0064(15) 0.13172(8) 1.
Sr1 Sr 0.0000(12) 0.9982(15) 0.0694(5) 0.903
La1 La 0.0000(12) 0.9982(15) 0.0694(5) 0.097
Sr2 Sr 0.0134(16) 0.0110(14) 0.1970(4) 0.847
La2 La 0.0134(16) 0.0110(14) 0.1970(4) 0.153
O1 O 0.2560(4) 0.2720(3) 0.1407(6) 0.87(2)
O2 O 0.2560(4) 0.241(3) 0.3612(5) 0.93(2)
O3 O 0.4700(3) 0.018(3) 0.0666(22) 0.927(8)
O4 O 0.2186(27) 0.303(3) 0.4934(4) 1.
F1 F 0.0160(5) 0.071(3) 0.284(3) 1.
F2 F 0.2180(16) 0.2650(10) 0.2518(16) 0.294

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 1.5(4) -1.2(4) mx,my,mz 1.92(6) ? ?
Fe2 0.0 1.8(2) 1.4(2) mx,my,mz 2.29(3) ? ?

