#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/03/2025

data_5yOhtAoR
_audit_creation_date            2025-04-03
_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                    "Ca2 Fe1 O3 Cl1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        9
_citation_page_first            .
_citation_page_last             .
_citation_article_id            034002
_citation_year                  2025
_citation_DOI                   10.1103/PhysRevMaterials.9.034002

loop_
_citation_author_name
"Andrew F. May"
"George Yumnam"
"Raphael P. Hermann"
"Stuart Calder"
"Benjamin M. Lefler"
"Steven J. May"
"Zachary E. Brubaker"
"Matthew Brahlek"
"Xiaodong Xu"
"Dmitry Ovchinnikov"
"Michael A. McGuire"

_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     311
_experiment_temperature       4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM1 2 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Structure described in standard setting of the MSG
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P 4/n m m'
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a+b,-a+b,c;-1/4,1/4,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  113.273
_space_group_magn.name_BNS  "P_C -4 2_1 m"
_space_group_magn.point_group_name  "-42m.1'"
_space_group_magn.point_group_number  "14.2.49"
_cell_length_a                 5.54985(13)
_cell_length_b                 5.54985(13)
_cell_length_c                 14.2902(4)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 y,x,z,-1 
3 -y,-x,z,-1 
4 -x,y,-z,-1 
5 x,-y,-z,-1 
6 -y,x,-z,+1 
7 -x,-y,z,+1 
8 y,-x,-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+1/2,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 0.25000 0.25000 0.20731(14) 1
Sr1 Sr 0.25000 0.75000 0.09557(18) 1
Sr2 Sr 0.25000 0.75000 0.3469(2) 1
O1_1 O 0.00000 0.00000 0.2332(6) 1
O1_2 O 0.00000 0.50000 0.2299(6) 1
O2 O 0.25000 0.25000 0.0753(2) 1
Cl1 Cl 0.25000 0.25000 0.42569(14) 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 2.778(14) 2.778(14) 0.0  mx,mx,0  3.929(14) 45 90

