#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/15/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-15
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        24
_citation_page_first            5930
_citation_page_last             5935
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1021/cm5025712

loop_
_citation_author_name
"N. E. Amuneke"
"J. Tapp"
"C. R. de la Cruz"
"A. Moller"

_atomic_positions_source_database_code_ICSD  194591
_atomic_positions_source_other               .

_transition_temperature     2.8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP2P3 4 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Polar along c
Multiferroic
The configuration on the plane xy of the layer (0 0 1/2) shown in Fig. 1 of the original reference corresponds to a phase shift of approx. 0.13 of the modulation with respect to the description here. This global modulation phase (i.e. the origin choice along x4) is arbitrary and the form of the symmetry operations of the relevant MSSG does not depend on this choice. Here, this phase origin has been fixed by making arbitrarily zero the y sine amplitude of the Fe moment modulation.
Fe moment magnitude: 3.0
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
The active primary irrep is a 4-dim physically irreducible representation, sum of two complex conjugate irreps.
The circular spiral along z and the 120 degrees configuration on the plane xy are forced by the MSSG.
The MSSG in the present description is equivalent to the MSSG P31'(1/3,1/3,g)0s (i.e. without phase shift (0,0,0,1/3) for the three fold rotation operation). The MSSG can be transformed to this simpler form through an origin shift (1/2,2/3,0), which is not done here, in order to preserve the origin of the parent structure. 
The x and y cosine amplitudes of the moment modulation function are symmetry forced to be -1/(3)^0.5 and -2/(3)^0.5 times the value of the x sine amplitude, respectively. In orthogonal coordinates, this reduces to a quadrature relation between x and y components.
The x and y cosine amplitudes are given with non-significant digits to keep rigorously the symmetry relation with the value of the x sine amplitude.
;

_parent_space_group.name_H-M_alt  'P -3'
_parent_space_group.IT_number             147
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.33333 0.33333 0.4035(6)


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "P31'(1/3,1/3,g)ts"
_space_group.magn_point_group_name  "31'"
_space_group.magn_point_group_number  "16.2.61"
_cell_length_a                 5.4811(1)
_cell_length_b                 5.4811
_cell_length_c                 7.2119(1)
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              120.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x2,x1-x2,x3,-x2+x4+1/3,+1
3 -x1+x2,-x1,x3,-x1+x4+2/3,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag1_1 Ag 0.33333 0.66667 0.296(1) 1
Ag1_2 Ag 0.66667 0.33333 0.704 1
K1_1 K 0.00000 0.00000 0.00000 1
Fe1_1 Fe 0.00000 0.00000 0.50000 1
V1_1 V 0.33333 0.66667 0.729(1) 1
V1_2 V 0.66667 0.33333 0.27100 1
O1_1 O 0.666(1) -0.099(1) 0.663(1) 1
O1_2 O 0.33400 0.09900 0.33700 1
O2_1 O 0.33333 0.66667 -0.035(1) 1
O2_2 O 0.66667 0.33333 0.03500 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
Fe1_1 0.00000 0.00000 0.00000 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Fe1_1 x 1 -1.73205 3.0  -0.57735*mxs1 mxs1
Fe1_1 y 1 -3.46410 0.0  -1.15470*mxs1 0
Fe1_1 z 1 0.00000 0.00000 0 0


