#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/29/2022


data_5yOhtAoR
_audit_creation_date            2022-01-29
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common 					'Diiron(III) oxide bis(selenate(IV))'
_chemical_formula_moiety                 ?
_chemical_formula_structural 			'Fe2 O (Se O3)2'
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum 					'Fe2 O7 Se2'
_chemical_formula_weight                 381.6130
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Sci. Rep."
_citation_journal_volume        11
_citation_page_first            .
_citation_page_last             .
_citation_article_id            24049
_citation_year                  2021
_citation_DOI                   10.1038/s41598-021-03058-5

loop_
_citation_author_name
"K. Nawa"
"M. Avdeev"
"P. Berdonosov"
"A. Sobolev"
"I. Presniakov"
"A. Aslandukova"
"E. Kozlyakova"
"A. Vasiliev"
"I. Shchetinin"
"T.J. Sato"

_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     105
_experiment_temperature     60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 7 .

_exptl_crystal_magnetic_properties_details
;
Laue NSD
;

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

_parent_space_group.name_H-M_alt  					'P c c n'
_parent_space_group.IT_number                       56
_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  	56.367
_space_group_magn.name_BNS  	"P c' c n"
_space_group_magn.point_group_name  	'm'mm'
_space_group_magn.point_group_number	'8.3.26'  
_cell_length_a                 6.64
_cell_length_b                 12.85
_cell_length_c                 13.26
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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
Fe1 Fe 0.25 0.25 0.33602(10) 1
Fe2 Fe 0.25 0.75 0.21687(10) 1
Fe3 Fe 0.03565(15) 0.62426(12) 0.02345(7) 1
Se1 Se 0.01145(16) 0.45253(16) 0.22124(8) 1
Se2 Se 0.02953(17) 0.13234(14) 0.04333(8) 1
O1 O 0.0278(2) 0.7076(2) 0.14450(11) 1
O2 O 0.1957(3) 0.3629(2) 0.23472(12) 1
O3 O 0.7954(2) 0.3813(2) 0.22042(12) 1
O4 O 0.0234(3) 0.4776(2) 0.09284(13) 1
O5 O −0.0191(2) 0.2589(2) 0.07002(14) 1
O6 O 0.8316(2) 0.0997(2) −0.03199(12) 1
O7 O 0.2176(2) 0.1386(2) −0.04770(12) 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
Fe1 -0.82(12) 3.80(11) 0.0 mx,my,0 3.89 ? ?
Fe2 1.44(13) 3.41(11) 0.0 mx,my,0 3.70 ? ?
Fe3 -0.25(5) -3.29(8) 0.87(19) mx,my,mz 3.41 ? ?

