#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/16/2023

data_5yOhtAoR
_audit_creation_date            2023-09-16
_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 Fe3 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nature Comm."
_citation_journal_volume        10
_citation_page_first            .
_citation_page_last             .
_citation_article_id            5475
_citation_year                  2019
_citation_DOI                   10.1038/s41467-019-13450-5

loop_
_citation_author_name
"S. J. Cassidy"
"F. Orlandi"
"P. Manuel"
"S. J. Clarke"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    5.5
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     281
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM3 2 1 special primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
So-called charge ordered (CO) phase
Between 289K and 281K an incommensurate structure is reported (see #1.1.151)
See #1.756 for a similar model. 
The structure is reported in the supplemental material using the standard setting of the MSG, but in the article the structure is depicted keeping the origin of the parent space group, and therefore in a non-standard setting of the MSG. Here this second setting is used.
;

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

_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 [1/2 0 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/8,1/4,0'


_space_group_magn.number_BNS  61.438
_space_group_magn.name_BNS  "P_a b c a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 6.05990(7)
_cell_length_b                 10.04302(11)
_cell_length_c                 12.58747(15)
_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,-z,+1 
3 -x+1/4,y+1/2,-z+1/2,+1 
4 -x+3/4,-y+1/2,z+1/2,+1 
5 -x+1/4,-y+1/2,-z,+1 
6 -x+3/4,y+1/2,z,+1 
7 x,-y,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 
2 x+1/2,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 0.26538(5) 0.11094(4) 1
Fe2 Fe 0.00000 0.00000 0.00000 1
Ca1 Ca 0.00000 0.51854 0.25000 1
O1 O 0.00000 0.19211 0.25000 1
O2 O 0.00000 0.64881 0.44729 1
O3 O 0.00000 0.90108 0.13556 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 -4.124(4) mx,my,mz 4.124(4) ? ?
Fe2 0.0 0.0 -3.792(5) 0,my,mz 3.792(5) ? ?

