#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/20/2022

data_5yOhtAoR
_audit_creation_date            2022-02-20
_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                    "Mn Sb2 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Phys. Chem. Minerals"
_citation_journal_volume        35
_citation_page_first            201
_citation_page_last             206
_citation_article_id            .
_citation_year                  2008
_citation_DOI                   10.1007/s00269-007-0213-3

loop_
_citation_author_name
"P. Leone"
"C. Doussier-Brochard"
"G. Andre"
"Y. Moelo"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  411178
_atomic_positions_source_other               .

_transition_temperature     25.1
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD2 2 1 general primary 4 .
mLD2 2 1 general primary 4 .


_exptl_crystal_magnetic_properties_details
;
NPD
The two independent Mn sites have been constrained, beyond the symmetry requirements, to have equal spin modulations and to be in phase.
Position structure not provided. Here a model at room temperature from another work is used.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
The helicoidal arrangement of this model requires the superposition of two modulations according to the same irrep mLD2, but phase shifted, which decreases the symmetry of the resulting MSSG. In the sense of Landau theory, two order parameters are present. The circular rotation of the moments assumed in the refined model requires a shift in quadrature of the two modulations, but this shift value is not symmetry protected, and more general modulations are possible under the same MSSG. 
The modulation breaks the inversion symmetry and the structure is polar along b
The MSSG does not contain any operation transforming k into -k, and therefore the origin along x4 is fixed by the arbitrary choice of the initial phase of one of the spin modulations.
;

_parent_space_group.name_H-M_alt 'C 2/m'
_parent_space_group.IT_number             12
_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 0.00000 0.369(1) 0.00000

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

_space_group.magn_ssg_name  "C2.1'(0,b,0)ss"
_space_group.magn_point_group_name  "2.1'"
_space_group.magn_point_group_number  3.2.7
_cell_length_a                 12.74700
_cell_length_b                 3.79900
_cell_length_c                 15.10600
_cell_angle_alpha              90.00000
_cell_angle_beta               113.91000
_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+1/2,+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
Sb1 Sb 0.23517 0.00000 0.37319 1
Sb2 Sb 0.35701 0.00000 0.13041 1
Mn1 Mn 0.00000 0.00000 0.00000 1
Mn2 Mn 0.00000 0.00000 0.50000 1
S1 S 0.83820 0.00000 0.32510 1
S2 S 0.34370 0.00000 -0.03760 1
S3 S 0.00590 0.00000 0.17050 1
S4 S 0.38540 0.00000 0.54030 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
Mn1 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Mn2 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
Mn1 x 1 4.43(6) -1.96403 mxc1 mxs1
Mn1 y 1 0.00000 0.00000 0 0
Mn1 z 1 0.00000 -4.84586 mzc1 mzs1
Mn2 x 1 4.43(6) -1.96403 mxc1 mxs1
Mn2 y 1 0.00000 0.00000 0 0
Mn2 z 1 0.00000 -4.84586 mzc1 mzs1

