#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/13/2025

data_5yOhtAoR
_audit_creation_date            2025-03-13
_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                    "C1 Li3 Bi2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        111
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094401
_citation_year                  2025
_citation_DOI                   10.1103/PhysRevB.111.094401

loop_
_citation_author_name
"M. M. Bordelon"
"R. Yamamoto"
"M. O. Ajeesh"
"C. Girod"
"J. Wampler"
"P. Sherpa"
"A. P. Dioguardi"
"J. D. Thompson"
"S. Calder"
"V. Zapf"
"F. Ronning"
"S. M. Thomas"
"E. D. Bauer"
"M. Hirata"
"P. F. S. Rosa"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     1.28
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2+ 3 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 10K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep 
The active irrep has 3 k-vectors in its star. Possible alternative multi-k structures for the same irrep were not conisdered.
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_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  '-c,b,a+b;0,0,0'


_space_group_magn.number_BNS  14.83
_space_group_magn.name_BNS  "P_A 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 9.34740
_cell_length_b                 4.67370
_cell_length_c                 7.45460
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,-2x+y,-z,+1 
3 -x,-y,-z,+1 
4 x+1/2,2x-y,z,+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
Ce1 Ce 0.00000 0.00000 0.00000 0.98
Li1 Li 0.00000 0.00000 0.50000 0.89
Li3 Li 0.16667 0.66667 0.64340 0.95
Bi1 Bi 0.16667 0.66667 0.25430 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
Ce1 0.92. 0.46 0.0 2my,my,mz 0.80(4) ? ?

