#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/26/2023

data_5yOhtAoR
_audit_creation_date            2023-02-26
_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 Ti4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        3
_citation_page_first            .
_citation_page_last             .
_citation_article_id            043208
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevResearch.3.043208

loop_
_citation_author_name
"M. A. Patino"
"F. D. Romero"
"M. Goto"
"T. Saito"
"F. Orlandi"
"P. Manuel"
"A. Szabo"
"P. Kayser"
"K. H. Hong"
"K. N. Alharbi"
"J. P. Attfield"
"Y. Shimakawa"

_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     2.8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN1+ 6 1 special-2 primary 1 .
mN2+ 6 1 special-2 secondary 2 no
mGM4+ 3 3 special secondary 3 no

_exptl_crystal_magnetic_properties_details
;
NPD
The moment components in the rombohedral oblique basis given in supplemental material of the article are inconsistent with the modulus of the moment and the direction of the moments in the cubic setting, which are reported in the article. These latter have been assumed correct.
The direction of the moments is said in the article to be a matter of choice, and chosen from theoretical considerations, but in fact it is sufficient the restriction of the spin arrangement, within the MSG, to the primary irrep, which is identified in the article, to determine completely this direction. 
;

_active_magnetic_irreps_details
;
3k magnetic structure
k-maximal magnetic symmetry
6-dim 6-k primary irrep along a special direction involving 3 k-vectors of the irrep star.
Two secondary irreps, not involved in the model, are symmetry allowed.
;

_parent_space_group.name_H-M_alt  'I m -3'
_parent_space_group.IT_number                       204
_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]
k2 [1/2 0 -1/2]
k3 [0 1/2 -1/2]

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


_space_group_magn.number_BNS  148.17
_space_group_magn.name_BNS  "R -3"
_space_group_magn.point_group_name  "-3"
_space_group_magn.point_group_number  "17.1.62"
_cell_length_a                 14.88540
_cell_length_b                 14.88540
_cell_length_c                 14.88540
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 y,z,x,+1 
3 z,x,y,+1 
4 -x+1/2,-y+1/2,-z+1/2,+1 
5 -y+1/2,-z+1/2,-x+1/2,+1 
6 -z+1/2,-x+1/2,-y+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/4,y+1/4,z+1/4,+1 
3 x+1/2,y+1/2,z+1/2,+1 
4 x+3/4,y+3/4,z+3/4,+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_1 Ca 0.75000 0.75000 0.75000 1
Ca1_2 Ca 0.25000 0.75000 0.25000 1
Fe1_1 Fe 0.25000 0.50000 0.50000 1
Fe1_2 Fe 0.75000 0.50000 0.00000 1
Ti1_1 Ti 0.62500 0.62500 0.62500 1
Ti1_2 Ti 0.12500 0.62500 0.12500 1
Ti1_3 Ti 0.87500 0.12500 0.12500 1
Ti1_4 Ti 0.37500 0.12500 0.62500 1
O1_1 O 0.00000 0.15050 0.09530 1
O1_2 O 0.00000 0.65050 0.59530 1
O1_3 O 0.50000 0.15050 0.59530 1
O1_4 O 0.50000 0.65050 0.09530 1
O1_5 O 0.00000 0.15050 -0.09530 1
O1_6 O 0.00000 0.65050 0.40470 1
O1_7 O 0.50000 0.15050 0.40470 1
O1_8 O 0.50000 0.65050 -0.09530 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_1 3.78(1) 0.0 0.0 mx,my,mz 3.78(1) ? ?
Fe1_2 -3.78(1) 0.0 0.0 mx,my,mz 3.78(1) ? ?

