#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/31/2022 
# From a file provided by F. Damay

data_5yOhtAoR
_audit_creation_date            2022-01-31
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "beta polymorph of Fe2WO6"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Fe2 W O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        59
_citation_page_first            9798
_citation_page_last             9806
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1021/acs.inorgchem.0c01024

loop_
_citation_author_name
"S. Caubergh"
"N. Matsubara"
"F. Damay"
"A. Maignan"
"F. Fauth"
"P. Manuel"
"D. Khalyavin"
"B. Vertruyen"
"C. Martin"

_temperature_position_structure         .
_temperature_atom_positions             10
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            1.5

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     264
_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 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Between 264 K and about 160 K the my components of the magnetic moments on both sites are zero.
Magnetoelectric properties expected.
The structure is described in the non-standard setting P12_1/a1 in the paper. Here it has been transformed to the standard setting P2_1/c
;

_active_magnetic_irreps_details
;
1k magnetic structure  (k=000)
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_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  14.78
_space_group_magn.name_BNS  "P 2_1/c'  "
_space_group_magn.point_group_name  "2/m'"
_space_group_magn.point_group_number  "5.4.15"
_cell_length_a                 5.5893(2)
_cell_length_b                 4.5904(2)
_cell_length_c                 15.0860(6)
_cell_angle_alpha              90.0000
_cell_angle_beta               98.4983
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,y+1/2,-z+1/2,+1
3 -x,-y,-z,-1
4 x,-y+1/2,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
W W 0.3617 0.0058 0.5877 1
Fe1 Fe 0.8551 0.001 0.0857 1
Fe2 Fe 0.2284 -0.004 0.2578 1
O1 O 0.862 -0.234 0.97 1
O2 O 0.447 0.227 0.6899 1
O3 O 0.670 -0.219 0.637 1
O4 O -0.383 0.217 0.526 1
O5 O 0.841 0.236 -0.131 1
O6 O 0.953 0.295 0.6966 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 2.9(1) -0.8(2) 3.2(2) mx,my,mz 4.1(2) ? ?
Fe2 2.4(2)  0.4(3) 3.2(2) mx,my,mz 3.7(3) ? ?

