#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/02/2026

data_5yOhtAoR
_audit_creation_date            2026-04-02
_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                    "Ca1 Cu1 Fe2 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume       147
_citation_page_first            4403
_citation_page_last             4410
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1021/jacs.4c15326

loop_
_citation_author_name
"Maocai Pi"
"Junye Yang"
"Jie Zhang"
"Xubin Ye"
"Xiao Wang"
"Lunhua He"
"Zhiwei Hu"
"Chien-Te Chen"
"ChangYang Kuo"
"Zhao Pan"
"Yao Shen"
"Youwen Long"

_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     165
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+ 1 1 . primary 2 .

_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  'C m c m'
_parent_space_group.IT_number                       63
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  51.301
_space_group_magn.name_BNS  "P_A m m a"
_space_group_magn.point_group_name  "mmm.1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 3.01810
_cell_length_b                 10.07330
_cell_length_c                 12.36720
_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,-y,z+1/2,+1 
3 x,-y,-z,+1 
4 -x,y,-z+1/2,+1 
5 -x,-y,-z,+1 
6 x,y,-z+1/2,+1 
7 -x,y,z,+1 
8 x,-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+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
Ca1 Ca 0.00000 0.52404 0.25000 1
Cu1 Cu 0.00000 0.00000 0.00000 1
Fe1 Fe 0.00000 0.27512 0.10784 1
O1 O 0.00000 0.20310 0.25000 1
O2 O 0.00000 0.64800 0.44861 1
O3 O 0.00000 0.91185 0.13656 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
Cu1 0.9 0.0 0.0 mx,0,0 0.9 ? ?
Fe1 -3.2 0.0 0.0 mx,0,0 3.2 ? ?

