#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/29/2024 

data_5yOhtAoR
_audit_creation_date            2024-12-29
_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                    "Na1 O3 H6 Mn1 N3 C3 S3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Chem. Chem. Phys."
_citation_journal_volume        26
_citation_page_first            15844
_citation_page_last             15849
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1039/D4CP01265H

loop_
_citation_author_name
"Madeleine Geers"
"Thomas B. Gill"
"Andrew D. Burnett"
"Euan N. Bassey"
"Oscar Fabelo"
"Laura Canadillas-Delgado"
"Matthew J. Cliffe"

_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     18.1(6)
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1- 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
;

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

_parent_space_group.name_H-M_alt  'P -3'
_parent_space_group.IT_number                       147
_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  147.15
_space_group_magn.name_BNS  "P -3'"
_space_group_magn.point_group_name  "-3'"
_space_group_magn.point_group_number  "17.3.64"
_cell_length_a                 10.0384
_cell_length_b                 10.0384
_cell_length_c                 6.23130
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 -x,-y,-z,-1 
5 y,-x+y,-z,-1 
6 x-y,x,-z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Mn1 Mn 0.33333 0.66667 0.54280 1
S1 S 0.85730 0.32190 0.16310 1
Na1 Na 0.00000 0.00000 0.50000 1
Na2 Na 0.00000 0.00000 0.00000 1
O1 O 0.16942 0.18860 0.25670 1
N1 N 0.14398 0.48928 0.36666 1
C1 C 0.02450 0.41970 0.28285 1
H1A H 0.19030 0.29270 0.25690 1
H1B H 0.26840 0.19500 0.24320 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 4.1(2) 0,0,mz 4.1(2) ? ?

