#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/28/2020

data_5yOhtAoR
_audit_creation_date            2020-03-28
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev       "Phys. Rev. B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104412
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.104412

loop_
_citation_author_name
"S. Mukherjee"
"A. Donni"
"T. Nakajima"
"S. Mitsuda"
"M. Tachibana"
"H. Kitazawa"
"V. Pomjakushin"
"L. Keller"
"C. Niedermayer"
"A. Scaramucci"
"M. Kenzelmann"




_atomic_positions_source_database_code_ICSD  160376
_atomic_positions_source_other               .

_transition_temperature     39
_experiment_temperature     38

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM3 2 1 general primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a room temperature determination in icsd
Non-standard parent setting Pbnm
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
1-dim small irrep as primary
irrep label according to standard setting Pnma for parent space group
Arbitrary phase of the modulation is different as the one chosen in the original reference. This phase is fixed hier by the setting used for the MSSG.
;

_parent_space_group.name_H-M_alt  "P b n m"
_parent_space_group.IT_number             62
_parent_space_group.transform_Pp_abc  '-b,-c,a;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 0.47000 0.000000


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

_space_group.magn_ssg_name  "Pbnm1'(0b0)s00s"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  8.2.25
_cell_length_a                 5.19860
_cell_length_b                 5.7885
_cell_length_c                 7.2970
_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+1/2,x2+1/2,-x3+1/2,x4+1/2,+1
4 x1+1/2,-x2+1/2,-x3,-x4+1/2,+1
5 -x1,-x2,-x3,-x4,+1
6 x1,x2,-x3+1/2,x4,+1
7 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1
8 -x1+1/2,x2+1/2,x3,x4+1/2,+1
9 x1,x2,x3,x4+1/2,-1
10 -x1,-x2,x3+1/2,-x4+1/2,-1
11 -x1+1/2,x2+1/2,-x3+1/2,x4,-1
12 x1+1/2,-x2+1/2,-x3,-x4,-1
13 -x1,-x2,-x3,-x4+1/2,-1
14 x1,x2,-x3+1/2,x4+1/2,-1
15 x1+1/2,-x2+1/2,x3+1/2,-x4,-1
16 -x1+1/2,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
Lu1 Lu 0.5182(7) 0.5849(5) 0.25 1
Mn1 Mn 0.5 0 0 1
O1 O 0.3790 -0.0431 0.25 1
O2 O 0.6958 0.3311 0.0570 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 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
Mn1 x 1 0.76 0 mxc1 0
Mn1 y 1 1.81 0 myc1 0
Mn1 z 1 0.0 0 mzc1 0

