#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/04/2020

data_5yOhtAoR
_audit_creation_date            2020-05-04
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        83
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214402
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.83.214402

loop_
_citation_author_name
"A.M. Abakumov"
"A.A. Tsirlin"
"J.M. Perez-Mato"
"V. Petriček"
"H. Rosner"
"T. Yang"
"M. Greenblatt"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     220
_experiment_temperature     7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT3 2 1 . primary 9 .
mDT4 2 1 special primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
Values of the moment modulations and the propagation vector are also reported for other higher temperatures
Spiral modulation not symmetry-forced by the MSSG
For simplicity, the moment is here only associated to the Fe in the shared Fe/Mn sites.
;

_active_magnetic_irreps_details
;
1k incommensurate structure
Two modulations corresponding to two different irreps, shifted by pi/2, are superposed
The structure point group is non-polar, not allowing ferroelectricity.
;

_parent_space_group.name_H-M_alt  "Pbcm"
_parent_space_group.IT_number             57
_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 0.000000 0.13801(8) 0.000000


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

_space_group.magn_ssg_name  "P22_12_11'(0b0)0s0s"
_space_group.magn_point_group_name  "2221'"
_space_group.magn_point_group_number  6.2.18
_cell_length_a                 5.02305(7)
_cell_length_b                 7.06232(9)
_cell_length_c                 12.6424(2)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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+1/2,-x3+1/2,x4+1/2,+1
4 x1,-x2+1/2,-x3,-x4+1/2,+1
5 x1,x2,x3,x4+1/2,-1
6 -x1,-x2,x3+1/2,-x4+1/2,-1
7 -x1,x2+1/2,-x3+1/2,x4,-1
8 x1,-x2+1/2,-x3,-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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 Bi 0.9711(3) -0.1301(2) 0.751(1) 1
Fe1_1 Fe 0.486(3) -0.160(2) -0.607(1) 0.7
Fe1_2 Fe -0.488(3) 0.160(3) 0.607(1) 0.7
Mn1_1 Mn 0.486 -0.160 -0.607 0.3
Mn1_2 Mn -0.488 0.160 0.607 0.3
Fe2 Fe 0.000(6) 0.000(6) 0.500(2) 0.6
Mn2 Mn 0.000 0.000 0.500 0.4
O1_1 O 0.157(3) 0.439(3) -0.6349(9) 1
O1_2 O -0.162(3) -0.441(3) 0.6386(9) 1
O2_1 O 0.672(2) -0.408(2) -0.5783(9) 1
O2_2 O -0.660(2) -0.593(2) 0.5746(9) 1
O3_1 O 0.787(3) 0.25 0.5 1
O3_2 O −0.799(3) 0.75 0.5 1
O4 O 0.3444(6) −0.3044(4) 0.753(1) 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 0 0 0,0,0
Fe1_2 0 0 0 0,0,0
Fe2 0 0 0 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 3.25(2) 1.94(2)     mxc1 mxs1
Fe1_1 y 1 0 0                 myxc1 mys1
Fe1_1 z 1 -1.94 3.25          mzc1 mzs1
Fe1_2 x 1 3.25 -1.94          mxc1 mxs1
Fe1_2 y 1 0 0                 myxc1 mys1
Fe1_2 z 1 1.94 3.25           mzc1 mzs1
Fe2 x 1 3.98(3) 0             myxc1 mys1
Fe2 y 1 0 0                   myxc1 mys1
Fe2 z 1 0 3.98                mzc1 mzs1


 