#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/24/2023

data_5yOhtAoR
_audit_creation_date            2023-02-24
_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 Co3 Ti4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "COMMUNICATIONS MATERIALS"
_citation_journal_volume        3
_citation_page_first            .
_citation_page_last             .
_citation_article_id            51
_citation_year                  2022
_citation_DOI                   10.1038/s43246-022-00274-y

loop_
_citation_author_name
"M. A. Patino"
"F. D. Romero"
"H.-J. Koo"
"M. Avdeev"
"S. D. A. Injac"
"M. Goto"
"M.-H. Whangbo"
"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     9
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP1 2 1 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
The figure of the structure in the article is inconsistent with the propagation vector (1/2,1/2,1/2) and MSG F_S23 reported in the same article. The structure described in the table of the supplemental material under the MSG F_S23 has been assumed to be the correct structure. But the equal moments given there to the two symmetry independent Co sites under the MSG F_S23, makes in fact that the actual MSG of the structure is F_Sd-3, and the structure is described here under this MSG.
;

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

_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 1/2]

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


_space_group_magn.number_BNS  203.29
_space_group_magn.name_BNS  "F_S d -3"
_space_group_magn.point_group_name  "m-31'"
_space_group_magn.point_group_number  "29.2.110"
_cell_length_a                 14.88540
_cell_length_b                 14.88540
_cell_length_c                 14.88540
_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 
3 -x,y,-z,+1 
4 -x,-y,z,+1 
5 z,x,y,+1 
6 y,z,x,+1 
7 -y,z,-x,+1 
8 -z,-x,y,+1 
9 -y,-z,x,+1 
10 z,-x,-y,+1 
11 y,-z,-x,+1 
12 -z,x,-y,+1 
13 -x+1/4,-y+1/4,-z+1/4,+1 
14 -x+1/4,y+1/4,z+1/4,+1 
15 x+1/4,-y+1/4,z+1/4,+1 
16 x+1/4,y+1/4,-z+1/4,+1 
17 -z+1/4,-x+1/4,-y+1/4,+1 
18 -y+1/4,-z+1/4,-x+1/4,+1 
19 y+1/4,-z+1/4,x+1/4,+1 
20 z+1/4,x+1/4,-y+1/4,+1 
21 y+1/4,z+1/4,-x+1/4,+1 
22 -z+1/4,x+1/4,y+1/4,+1 
23 -y+1/4,z+1/4,x+1/4,+1 
24 z+1/4,-x+1/4,y+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y,z,-1 
8 x+1/2,y+1/2,z+1/2,-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 0.00000 0.00000 1
Co1 Co 0.00000 0.25000 0.25000 1
Ti1_1 Ti 0.12500 0.12500 0.12500 1
Ti1_2 Ti 0.37500 0.37500 0.37500 1
O1 O 0.00000 0.15050 0.09180 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
Co1 3.76(1) 0.0 0.0 mx,0,0 3.76(1) ? ?

