#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/20/2022

data_5yOhtAoR
_audit_creation_date            2022-09-20
_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                    "Fe0.32 Nb1 Se2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW X"
_citation_journal_volume        12
_citation_page_first            .
_citation_page_last             .
_citation_article_id            021003
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevX.12.021003

loop_
_citation_author_name
"S. Wu"
"Z. Xu"
"S. C. Haley"
"S. F. Weber"
"A. Acharya"
"E. Maniv"
"Y. Qiu"
"A. A. Aczel"
"N. S. Settineri"
"J. B. Neaton"
"J. G. Analytis"
"R. J. Birgeneau"

_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     45
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2 3 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure from a determination at room temperature
;

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

_parent_space_group.name_H-M_alt  'P 6_3 2 2'
_parent_space_group.IT_number                       182
_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 0]

_parent_space_group.child_transform_Pp_abc  '2a+b,b,c;1/3,2/3,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/12,0,1/4'

_space_group_magn.number_BNS  19.29
_space_group_magn.name_BNS  "P_C 2_1 2_1 2_1"
_space_group_magn.point_group_name  "2221'"
_space_group_magn.point_group_number  "6.2.18"
_cell_length_a                 9.97900
_cell_length_b                 5.76140
_cell_length_c                 12.14360
_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+1/2,+1 
3 -x+1/6,y+1/2,-z,+1 
4 -x+2/3,-y,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,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 0.00000 0.00000 0.75000 0.855
Fe2 Fe 0.83333 0.50000 0.25000 0.045
Nb1 Nb 0.83333 0.50000 0.00000 1.
Nb2 Nb 0.00000 0.00000 0.00115 1.
S1_1 S 0.99881 0.33643 0.37082 1.
S1_2 S 0.83237 0.83001 0.37082 1.
S1_3 S 0.66880 0.33357 0.37082 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 0.0 0.0 2.6(3) 0,my,mz 2.6(3) ? ?

