#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/20/2020

data_5yOhtAoR
_audit_creation_date            2020-04-20
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        35
_citation_page_first            1
_citation_page_last             5
_citation_article_id            ?
_citation_year                  1980
_citation_DOI                   10.1016/0038-1098(80)90757-7

loop_
_citation_author_name
"A. Adam"
"D. Billerey"
"C. Terrier"
"R. Mainard"
"L. Regnault"
"J. Rossat-Mignod"
"P. Meriel"




_atomic_positions_source_database_code_ICSD  22106
_atomic_positions_source_other               .

_transition_temperature     22.8
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1 6 1 general primary 1 .
mY2 6 1 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD and NPD
Between 52K and 22.8K a commensurate magnetic phase is reported (see entry # 1.248)
Ni moment: 2.00(15)
Moment components with non-significant digits to yield the reported moment modulus.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
Two irreps are involved as primary. Their corresponding modulations are superposed in quadrature (pi/2 phase shifted).
The arbitrary phase of the global modulation is fixed by the simpler setting chosen for the MSSG and is different from the one chosen in the original reference.
;

_parent_space_group.name_H-M_alt  "R -3m"
_parent_space_group.IT_number             166
_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 0.027 0.027 1.500000


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

_space_group.magn_ssg_name  "Rm1'(aag)0s"
_space_group.magn_point_group_name  "m1'"
_space_group.magn_point_group_number  4.2.10
_cell_length_a                 3.723
_cell_length_b                 3.723
_cell_length_c                 18.34
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              120

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x2,-x1,x3,3x3-x4,+1
3 x1,x2,x3,x4+1/2,-1
4 -x2,-x1,x3,3x3-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+2/3,x2+1/3,x3+1/3,x4,+1
3 x1+1/3,x2+2/3,x3+2/3,x4,+1
4 x1,x2,x3,x4+1/2,-1
5 x1+2/3,x2+1/3,x3+1/3,x4+1/2,-1
6 x1+1/3,x2+2/3,x3+2/3,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
Ni1 Ni 0 0 0 1
Br1_1 Br 0 0 0.255 1
Br1_2 Br 0 0 -0.255 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
Ni1 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
Ni1 x 1 2.00 -1.155 mxc1  mxs1
Ni1 y 1 2.00  1.155 mxc1 -mxs1
Ni1 z 1 0     0      0    mzs1

