#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/05/2023

data_5yOhtAoR
_audit_creation_date            2023-06-05
_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 COMMUNICATIONS"
_citation_journal_volume        9
_citation_page_first            .
_citation_page_last             .
_citation_article_id            2975
_citation_year                  2018
_citation_DOI                   10.1038/s41467-018-05363-6

loop_
_citation_author_name
"K. H. Hong"
"A. M. Arevalo-Lopez"
"J. Cumby"
"C. Ritter"
"J. P. Attfield"

_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     302
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Two coexisting phases are reported below the magnetic phase transition. This is the so-called charge-averaged phase (CA)
Moments of the Fe1 and Fe2 sites were constrained to be equal
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
FM along b
;

_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 [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  63.464
_space_group_magn.name_BNS  "C m' c m'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 3.01944(3)
_cell_length_b                 9.99766(11)
_cell_length_c                 12.61533(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,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
Fe1 Fe 0.00000 0.2669(3) 0.11125(17) 1.
Fe2 Fe 0.00000 0.00000 0.00000 1.
Ca1 Ca 0.00000 0.5194(7) 0.25000 0.952(8)
Fe3 Fe 0.00000 0.5194(7) 0.25000 0.040(8)
O1 O 0.00000 0.1914(6) 0.25000 1.
O2 O 0.00000 0.6409(6) 0.4485(3) 1.
O3 O 0.00000 0.9038(6) 0.1357(3) 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 -3.63(4) 0,my,mz 3.63(4) ? ?
Fe2 0.0 0.0 3.63(4) 0,my,mz 3.63(4) ? ?

