#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/12/2025

data_5yOhtAoR
_audit_creation_date            2025-03-12
_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                    "La2 Co2 O3 Se2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. AM. CHEM. SOC."
_citation_journal_volume        132
_citation_page_first            18020
_citation_page_last             18022
_citation_article_id            .
_citation_year                  2010
_citation_DOI                   10.1021/ja109007g

loop_
_citation_author_name
"Yayoi Fuwa"
"Takashi Endo"
"Makoto Wakeshima"
"Yukio Hinatsu"
"Kenji Ohoyama"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  261191
_atomic_positions_source_other               .

_transition_temperature     217
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2- 2 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
1-dim small irrep active
The active irrep has two k-vectors in its star. Possible 2k model for the same irrep, which could equally fit the data were not considered.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_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]

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


_space_group_magn.number_BNS  63.468
_space_group_magn.name_BNS  "C_A m c m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.73000
_cell_length_b                 5.73000
_cell_length_c                 18.3438
_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+1/2,-y+1/2,z,+1 
4 x+1/2,-y+1/2,-z+1/2,+1 
5 -x,-y+1/2,-z+1/2,+1 
6 x,-y+1/2,z,+1 
7 x+1/2,y,-z+1/2,+1 
8 -x+1/2,y,z,+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+1/2,z,-1 
4 x+1/2,y,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
La1 La 0.75000 0.75000 0.68311(6) 1
Co1 Co 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.00000 0.25000 1
O2 O 0.75000 0.75000 0.50000 1
Se1 Se 0.75000 0.75000 0.09517(7) 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 -2.496 -2.496 0.0 mx,my,0 3.53(1) ? ?

