#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/24/2022

data_5yOhtAoR
_audit_creation_date            2022-11-24
_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 Mn2 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        2
_citation_page_first            .
_citation_page_last             .
_citation_article_id            043143
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevResearch.2.043143

loop_
_citation_author_name
"N. Matsubara"
"E. Nocerino"
"K. Kamazawa""
"O. K. Forslund"
"Y. Sassa"
"L. Keller"
"V. V. Sikolenko"
"V. Pomjakushin"
"H. Sakurai"
"J. Sugiyama"
"M. Mansson"

_temperature_position_structure         1.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     35
_experiment_temperature     15

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1R2 4 4 special primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 1.5K
Below 11K the ordering of Mn2 spins takes place according to an incommensurate propagation vector. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim physically irreducible irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P n a m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,-c,b;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,1/2b+1/2c;7/8,0,0'

_space_group_magn.number_BNS  9.41
_space_group_magn.name_BNS  "C_a c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 17.72200
_cell_length_b                 22.39400
_cell_length_c                 5.68200
_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+3/4,y+1/4,z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y,z,-1 
8 x+1/2,y+1/2,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
Mn1_1 Mn 0.21420 0.30440 0.37500 1
Mn1_2 Mn 0.78580 0.69560 0.12500 1
Mn2_1 Mn 0.20965 0.04780 0.37500 1
Mn2_2 Mn 0.79035 0.95220 0.12500 1
Na1_1 Na 0.12640 0.41760 0.37500 1
Na1_2 Na 0.87360 0.58240 0.12500 1
O1_1 O 0.10650 0.07390 0.37500 1
O1_2 O 0.89350 0.92610 0.12500 1
O2_1 O 0.05755 0.24010 0.37500 1
O2_2 O 0.94245 0.75990 0.12500 1
O3_1 O 0.01275 0.34710 0.37500 1
O3_2 O 0.98725 0.65290 0.12500 1
O4_1 O 0.21555 0.20675 0.37500 1
O4_2 O 0.78445 0.79325 0.12500 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_1 0.0 -2.6(1) -0.4(1) mx,my,mz 2.63 ? ?
Mn1_2 0.0 2.6(1) 0.4(1) mx,my,mz 2.63 ? ?
Mn2_1 0.0 0.0 0.0 mx,my,mz ? ? ?
Mn2_2 0.0 0.0 0.0 mx,my,mz ? ? ?

