#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-05
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Physical Review"
_citation_journal_volume        140
_citation_page_first            A2139
_citation_page_last             A2142
_citation_article_id            .
_citation_year                  1965
_citation_DOI                   10.1103/PhysRev.140.A2139

loop_
_citation_author_name
"G. Will"
"B. C. Frazer"
"G. Shirane"
"D. E. Cox"
"P. J. Brown"

_atomic_positions_source_database_code_ICSD   .
_atomic_positions_source_other                .

_transition_temperature    7.2
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1  1  . primary 2  .
mSM1  2  1  general primary 1 .
mSM4  2  1  special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
moment magnitude:4.8
cone half-angle: 78 degrees
k vector approximately (1/6,0,0)
;

_active_magnetic_irreps_details
;
incommensurate magnetic structure
Simple spin conical modulation, which however from the viewpoint of symmetry and Landau theory requires the superposition of three order parameters transforming according to three different irreps, one with k=0 and two with the incommensurate wave vector. These latter being pi/2 phase shifted with their modulations in quadrature.
The transition temperature is taken from Legrand et al. (Journal of Magnetism and Magnetic Materials 15-18 (1980) 529), where three phase transitions are observed, corresponding to the three distinct irrep orderings, as expected from the Landau theory perspective.
Polar along b. Possible multiferroicity of type II (magnetically induced spontaneous polarization along b)
;

_parent_space_group.name_H-M_alt  "C m c m"
_parent_space_group.IT_number             63
_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 0.1667 0.0 0.0


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

_space_group.magn_ssg_name  "Cm'2m'(0,0,g)00s"
_space_group.magn_point_group_name  "m'm'2"
_space_group.magn_point_group_number  7.4.23
_cell_length_a                 5.26000
_cell_length_b                 8.04200
_cell_length_c                 6.84700
_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+1/2,-1
4 x1,x2,-x3+1/2,x4+1/2,-1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.00000 0.00000 0.00000 1
S1_1 S 0.00000 0.36100 0.25000 1
S1_2 S 0.00000 0.63900 0.75000 1
O1_1 O 0.00000 0.25500 0.07100 1
O1_2 O 0.00000 0.74500 -0.07100 1
O2_1 O 0.73000 -0.04100 0.25000 1
O2_2 O 0.73000 0.04100 0.75000 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 0.00000 0.00000 1.00 0,my,mz

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 x 1 4.70 0.00000 mxc1 0
Mn1 y 1 0.00000 4.70 0 mys1
Mn1 z 1 0.00000 0.00000 0 mzs1

