#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/16/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "AIP Conference Proceedings"
_citation_journal_volume        10
_citation_page_first            659
_citation_page_last             663
_citation_article_id            .
_citation_year                  1973
_citation_DOI                   10.1063/1.2946987

loop_
_citation_author_name
"C. J. Glinka"
"V. J. Minkiewicz"
"D. E. Cox"
C. P. Khattak"

_atomic_positions_source_database_code_ICSD  9704
_atomic_positions_source_other               .

_transition_temperature     8.8(1)
_experiment_temperature     4.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD1 6 1 general primary 1 .
mLD4 6 1 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Some features of the figure of the model in the paper are inconsistent with the given propagation vector. The propagation vector and the Mn moment magnitude of the model have been assumed correct.
The initial phase of the spin modulation chosen in the paper is shifted 2pi/12 with respect to the one used in the present description.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
Two modulations according to two different irreps for the same propagation vector superposed in quadrature
The star of the irreps has 3 pairs of (k,-k) wavevectors. Possible multi-k alternative solutions involving more than one of the pairs were no considered.
The structure has orthorhombic symmetry with basic unit cell (a-b,a+b,c), being polar along the a direction of the orthorhombic cell, i.e. the (1,-1,0) direction in the hexagonal parent setting.
;

_parent_space_group.name_H-M_alt  "P 63/m m c"
_parent_space_group.IT_number             194
_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 0.35700 0.35700 0.00000


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

_space_group.magn_ssg_name  "C2mm1'(0,0,g)000s"
_space_group.magn_point_group_name  "mm21'"
_space_group.magn_point_group_number  7.2.21
_cell_length_a                 7.46200
_cell_length_b                 7.46200
_cell_length_c                 6.54300
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              120.00000

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+1/2,-x4,+1
3 -x2,-x1,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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb1_1 Rb 0.33333 0.66667 0.75000 1
Rb1_2 Rb 0.66667 0.33333 0.25000 1
Mn1 Mn 0.00000 0.00000 0.00000 1
Br1_1 Br 0.16000 0.32000 0.25000 1
Br1_2 Br 0.84000 0.16000 0.75000 1
Br1_3 Br 0.84000 0.68000 0.75000 1
Br1_4 Br 0.16000 0.84000 0.25000 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 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 x 1 3.3 -1.905 mxc1 mxs1
Mn1 y 1 3.3 1.905  mxc1 -mxs1
Mn1 z 1 0.0 0.0 0  mzs1

