#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/28/2022

data_5yOhtAoR
_audit_creation_date            2022-11-28
_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                    "Na2 Mn1 C6 O10 H8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        45
_citation_page_first            2536
_citation_page_last             2548
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   ?

loop_
_citation_author_name
"G. Rousse"
"G. Radtke"
"Y. Klein"
"H. Ahouari"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
In the same paper spin arrangements are also reported for compounds having Co, Ni or Fe, instead of Mn, but the positions of the non-magnetic atoms are not given.
;

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

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_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  61.433
_space_group_magn.name_BNS  "P b c a"
_space_group_magn.point_group_name  "mmm"
_space_group_magn.point_group_number  "8.1.24"
_cell_length_a                 6.83180
_cell_length_b                 9.51800
_cell_length_c                 16.51910
_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+1/2,-y+1/2,-z,+1 
3 -x,y+1/2,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z,+1 
7 x,-y+1/2,z+1/2,+1 
8 x+1/2,y,-z+1/2,+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 0.00000 0.00000 0.50000 1
O1 O 0.11940 0.57380 0.88961 1
O2 O 0.06260 0.70180 0.05468 1
O3 O 0.29230 0.49599 0.20290 1
O4 O 0.20280 0.76160 0.30053 1
O5 O 0.71600 0.59170 0.95555 1
C1 C 0.13760 0.79870 0.36771 1
C2 C 0.07090 0.81920 0.92460 1
H1 H 0.38400 0.44500 0.17120 1
H2 H 0.26400 0.42430 0.24130 1
C3 C 0.12130 0.80690 0.01260 1
Na1 Na 0.99830 0.62352 0.20419 1
H3 H 0.13100 0.89730 0.90220 1
H4 H 0.56390 0.31100 0.91450 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 4.42(7) mx,my,mz 4.42(7) ? ?

