#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/25/2020 21:38:59

data_5yOhtAoR
_audit_creation_date            2020-02-25
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        3
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            064404
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevMaterials.3.064404

loop_
_citation_author_name
"A. Bhutani"
"P. Behera"
"R.D. McAuliffe"
"H. Cao"
"A. Huq"
"M.J. Kirkham"
"C.R. dela Cruz"
"T. Woods"
"D.P. Shoemaker"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     17
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM1 2 1 . primary 1 .
mSM4 2 1 special  primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD and NPD
The propagation vector is changed to a simpler one but equivalent to the one reported in the original reference.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
Two modulations corresponding to two different irreps are combined in quadrature. Two primary irreps are involved and therefore two order parameters can be defined with respect to the paramagnetic phase.
The spin modulation breaks the parent centrosymmetry
Polar structure along b
The magnetic superspace group describing the symmetry of the reported spin modulation allows three free parameters: they allow an elliptical form of the spin rotation and the rotation plane to be oblique with respect to the modulation direction.
;

_parent_space_group.name_H-M_alt  Ibam
_parent_space_group.IT_number             72
_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 0.42000 0.00000 0.00000


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

_space_group.magn_ssg_name  "Ic2m1'(a,0,0)000s"
_space_group.magn_point_group_name  "m2m1'"
_space_group.magn_point_group_number  ?
_cell_length_a                 6.93200
_cell_length_b                 12.63600
_cell_length_c                 6.17900
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,x2,-x3+1/2,-x4,+1
3 x1,x2,-x3,x4,+1
4 -x1,x2,x3+1/2,-x4,+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
3 x1+1/2,x2+1/2,x3+1/2,x4,+1
4 x1+1/2,x2+1/2,x3+1/2,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
K1_1 K 0.34500 0.14780 0.00000 1
K1_2 K 0.84500 0.35220 0.00000 1
Mn1_1 Mn 0.00000 0.00000 0.25000 1
S1_1 S 0.19530 0.89650 0.00000 1
S1_2 S 0.69530 0.60350 0.00000 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
Mn1_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
Mn1_1 x 1 0.00000 2.279 0 mxs1
Mn1_1 y 1 2.279 0.00000 myc1 0
Mn1_1 z 1 0.00000 0.00000 0 mzs1


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
? ? ? ? ?

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
? ? ? ? ?


