#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/17/2025

data_5yOhtAoR
_audit_creation_date            2025-08-17
_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                    "Mn5 Si1 C1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        37
_citation_page_first            4832
_citation_page_last             4843
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1021/acs.chemmater.5c00868 

loop_
_citation_author_name
"Zachary T. Messegee"
"Vasile Ovidiu Garlea"
"Igor I. Mazin"
"Seung Han Shin"
"Yan Xin"
"Hari Bhandari"
"Stuart Calder"
"Resham Babu Regmi"
"Nirmal J. Ghimire"
"Joon I. Jang"
"Xiaoyan Tan"

_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     284
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
FiM along c
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-macimal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C m c 2_1'
_parent_space_group.IT_number                       36
_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  36.176
_space_group_magn.name_BNS  "C m' c' 2_1"
_space_group_magn.point_group_name  "m'm'2"
_space_group_magn.point_group_number  "7.4.23"
_cell_length_a                 10.1897(2)
_cell_length_b                 8.02785(17)
_cell_length_c                 7.62170(15)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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+1/2,-1 
4 -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
Mn1 Mn 0.14321 0.34476 0.38100 1
Mn2 Mn 0.00000 0.45404 0.67837 1
Mn3 Mn 0.00000 0.13795 0.18673 1
Mn4 Mn 0.12578 0.00394 0.43734 1
Mn5 Mn 0.12150 0.17804 0.69239 1
Mn6 Mn 0.15065 0.33239 0.00000 1
Si1 Si 0.25118 0.07808 0.19022 1
C1 C 0.00000 0.19523 0.47950 1
C2 C 0.00000 0.18949 0.90593 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
Mn1 0.0 0.0 -1.8(2) mx,my,mz 1.8(2) ? ?
Mn2 0.0 0.0 2.42(9) 0,my,mz 2.42(9) ? ?
Mn3 0.0 0.0 1.72(8) 0,my,mz 1.72(8) ? ?
Mn4 0.0 0.0 -0.51(6) mx,my,mz 0.51(6) ? ?
Mn5 0.0 0.0 -0.50(4) mx,my,mz 0.50(4) ? ?
Mn6 0.0 0.0 -1.7(2) mx,my,mz 1.7(2) ? ?

