#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/16/2023

data_5yOhtAoR
_audit_creation_date            2023-01-16
_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                    "Mn1 N4 H10 S2 O8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            124407
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.124407

loop_
_citation_author_name
"S. Calder"
"L. D. Sanjeewa"
"V. O. Garlea"
"J. Xing"
"R. J. Terry"
"J. W. Kolis"

_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     2.4(3)
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_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 1/2]

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 10.62200
_cell_length_b                 5.80700
_cell_length_c                 14.64800
_cell_angle_alpha              91.84
_cell_angle_beta               105.65
_cell_angle_gamma              98.82

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-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+1/2,+1 
3 x,y,z+1/2,-1 
4 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
Mn1 Mn 0.25000 0.00000 0.25000 1
S1 S 0.07400 0.24500 0.35650 1
O1 O 0.06800 0.77800 0.20300 1
O2 O 0.17100 0.27100 0.30000 1
O3 O 0.07650 0.04200 0.41700 1
O4 O 0.39900 0.53400 0.07800 1
N1 N 0.21550 0.17700 0.12000 1
H1 H 0.19000 0.06800 0.06500 1
H2 H 0.30750 0.28300 0.11500 1
N2 N 0.12100 0.32800 0.10900 1
H3 H 0.12150 0.40600 0.04750 1
H4 H 0.04100 0.23200 0.11150 1
H5 H 0.16100 0.46600 0.16950 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 3.2(1) 0.0 mx,my,mz 3.2(1) ? ?

