#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/05/2022

data_5yOhtAoR
_audit_creation_date            2022-02-05
_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                    "Fe2 W O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        104
_citation_page_first            .
_citation_page_last             .
_citation_article_id            134413
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.104.134413

loop_
_citation_author_name
"M. Sretenovic"
"S. Okamoto"
"G. Peiker"
"T. X. Tang"
"H. Zhang"
"C. Q. Xu"
"T. W. Heitmann"
"Q. Zhang"
"C. R. dela Cruz"
"X. Ke"

_temperature_position_structure         4
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     235.7(7)
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 4K
This phase is claimed to coexist with another phase with a different MSG (Pbc'n') with the proportions 76% and 24%, respectively (see #0.813). The Fe moments were constrained to have the same magnitudes in the two coexisting phases. It is not clear from the paper whether all possible simpler models with a single phase, including those of lower symmetries, were checked as possible alternatives.
The paper assigns a single MSG to the system as a whole, which is necessarily wrong, as a single MSG cannot be attributed to a system with two coexisting phases of different symmetries.
;

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

_parent_space_group.name_H-M_alt  'P b c n'
_parent_space_group.IT_number                       60
_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  60.419
_space_group_magn.name_BNS  "P b' c n"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 4.56200
_cell_length_b                 16.69900
_cell_length_c                 4.95300
_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,z+1/2,+1 
4 x+1/2,y+1/2,-z+1/2,+1 
5 -x,y,-z+1/2,-1 
6 -x+1/2,-y+1/2,z+1/2,-1 
7 -x,-y,-z,-1 
8 -x+1/2,y+1/2,z,-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 0.00000 0.05720 0.25000 1
Fe2 Fe 0.00000 0.72570 0.25000 1
W1 W 0.00000 0.38710 0.25000 1
O1 O 0.25000 0.04180 0.58100 1
O2 O 0.27000 0.12810 0.06800 1
O3 O 0.28500 0.20570 0.59400 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 -3.6(1) mx,0,mz 3.6(1) ? ?
Fe2 0.0 0.0 4.5(1) mx,0,mz 4.5(1) ? ?

