#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/03/2020

data_5yOhtAoR
_audit_creation_date            2020-11-03
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Mn W O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Physica B: Condensed Matter"
_citation_journal_volume        551
_citation_page_first            118
_citation_page_last             121
_citation_article_id            ?
_citation_year                  2018
_citation_DOI                   10.1016/j.physb.2017.11.034

loop_
_citation_author_name
"S.-H. Park"
"D. Behal"
"B. Pedersen"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     12.5
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mG1 2 1 general primary . .

_exptl_crystal_magnetic_properties_details
;
Phase AF2
Phase AF3 between 13.5K and 12.5K
Phase AF1 below 6.5K
Multiferroic. Electric polarization along b
This model considers a basic average structure with space group P2, with the polarity already present in the parent paramagnetic structure.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
With respect to the parent unit cell, the propagation vector is of type (a,1/2,g). The used basic structure is doubled along y, in order to simplify the description, with a wave vector of type (a,0,g) and a centering (0,1/2,0,1/2).
A single irrep exists for the assumed parent space group, which results in a single possible MSSG.
See #1.1.11 for a different model of this structure with its symmetry given by the same MSSG. The choice of origin is different in the two models (origin shift (0 0 1/4) ).
;

_parent_space_group.name_H-M_alt  P2
_parent_space_group.IT_number             3
_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 -0.2152 0.000000 0.455800


_parent_space_group.child_transform_Pp_abc  "a,2b,c;0,0,0"

_space_group.magn_ssg_name  "X21'(a0g)0s"
_space_group.magn_point_group_name  "21'"
_space_group.magn_point_group_number  "3.2.7"
_cell_length_a                 4.808(1)
_cell_length_b                 11.484(2)
_cell_length_c                 4.979(1)
_cell_angle_alpha              90
_cell_angle_beta               91.03
_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,-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+1/2,x3,x4+1/2,+1
3 x1,x2,x3,x4+1/2,-1
4 x1,x2+1/2,x3,x4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1_1 Mn 0.5 0.1597 0 1
Mn1_2 Mn 0.5 0.34355 0.5 1
W1_1 W 0 0.4097 0 1
W1_2 W 0 0.08885 0.5 1
O1_1 O -0.252 -0.1899 -0.1566 1
O1_2 O -0.2522 -0.3153 0.3692 1
O2_1 O -0.2207 0.05105 -0.1815 1
O2_2 O -0.2009 -0.05125 0.2978 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_1 0 0 0 0,0,0
Mn1_2 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_1 x 1 0 3.3   0 Mxs1
Mn1_1 y 1 3.6 0   Myc1 0
Mn1_1 z 1 0 2.2   0  Mzs1
Mn1_2 x 1 0 -2.8  0 Mxs1
Mn1_2 y 1 -2.4 0  Myc1 0
Mn1_2 z 1 0 -1.6  0  Mzs1

