#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/13/2024

data_5yOhtAoR
_audit_creation_date            2024-01-13
_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                    "Th1 Cr2 Si2 C1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        63
_citation_page_first            211
_citation_page_last             218
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.inorgchem.3c02988

loop_
_citation_author_name
"Y. Xiao"
"B. Li"
"Q. Duan"
"S. Liu"
"Q. Ren"
"Y. Lin"
"Y. Xia"
"Y. Cui"
"H. Jiang"
"S. Wei"
"Z. Ren"Y
"Y. Mei"
"Y. Sun"
"S. Fu"
"S. Tan"
"Q. Jing"
"D. Yu"
"Y.l. Chen"
"C. Wang"
"G. Cao"

_temperature_position_structure         .
_temperature_atom_positions             20
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            6

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     370
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ5- 2 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD 
Position structure except unit cell parameters from a determination at 20K
A similar magnetic structure at 300K with moment 0.59(6) muB instead of 0.61(3) muB 
Although the direction of the moments is reported along a, probably any direction on the plane xy can equally fit the data, and therefore on this plane the direction is undetermined. The direction along a corresponds to one of the two distinct maximal MSG.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P 4/m m m'
_parent_space_group.IT_number                       123
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

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


_space_group_magn.number_BNS  51.298
_space_group_magn.name_BNS  "P_a m m a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 4.05400
_cell_length_b                 4.05400
_cell_length_c                 10.56000
_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,-y,-z+1/2,+1 
4 -x,y,-z,+1 
5 -x,-y,-z+1/2,+1 
6 x,y,-z,+1 
7 -x,y,z,+1 
8 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,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
Th1 Th 0.00000 0.00000 0.00000 1
Cr1_1 Cr 0.00000 0.50000 0.25000 1
Cr1_2 Cr 0.50000 0.00000 0.25000 1
Si1 Si 0.50000 0.50000 0.11800 1
C1 C 0.00000 0.00000 0.25000 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
Cr1_1 0.61(3) 0.0 0.0 mx,0,0 0.61(3) ? ?
Cr1_2 0.61(3) 0.0 0.0 mx,0,0 0.61(3) ? ?

