#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/01/2021

data_5yOhtAoR
_audit_creation_date            2021-12-01
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Cr B2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Solid State Communieations"
_citation_journal_volume        23
_citation_page_first            859
_citation_page_last             862
_citation_article_id            .
_citation_year                  1977
_citation_DOI                   10.1016/0038-1098(77)90969-3

loop_
_citation_author_name
"S. Funahashi"
"Y. Hamaguchi"
"T. Tanaka"
"E. Bannai"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     84
_experiment_temperature     14

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD2 6 1 general primary 1 .
mLD4 6 1 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure (including cell parameters) is not specified. Here a room temperature model retrieved from the ICSD is used.
The spin arrangement is described as cycloidal with spins rotating on the plane generated by [1,1,0]* and c* of the parent hexagonal setting, but at some points the text also states that the spins rotate on the a-c plane, which is contradictory. We have assumed the first statement, consistent with the propagation vector, is the correct one.
The spin arrangement breaks the inversion symmetry, the resulting MSSG being polar.
The description is done here using an orthorhombic basis, which is adapted to the orthorhombic MSSG of the structure.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
Two irreps are involved in quadrature.
;

_parent_space_group.name_H-M_alt  "P 6/m m m"
_parent_space_group.IT_number             191
_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 0.57000 0.00000 0.00000

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

_space_group.magn_ssg_name  "Cmm21'(0,0,g)0s0s"
_space_group.magn_point_group_name  "mm21'"
_space_group.magn_point_group_number  7.2.21
_cell_length_a                 2.96900
_cell_length_b                 5.14246
_cell_length_c                 3.06600
_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,-x4,+1
3 x1,-x2,x3,x4+1/2,+1
4 -x1,x2,x3,-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,x2,x3,x4+1/2,-1
3 x1+1/2,x2+1/2,x3,x4,+1
4 x1+1/2,x2+1/2,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
Cr1 Cr 0.00000 0.00000 0.00000 1
B1 B 0.00000 0.66667 0.50000 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Cr1 0.00000 0.00000 0.00000 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
Cr1 x 1 0.00000 0.5(2) 0 Mxs1
Cr1 y 1 0.00000 0.00000 0 0
Cr1 z 1 0.5(2) 0.00000 Mzc1 0

