#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:33
# Database entry: 1.1.11 MnWO4
# Cif-like file for the case 1.1.11


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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 W O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        87
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014419
_citation_year                  2013
_citation_DOI                   10.1103/PhysRevB.87.014419

loop_
_citation_author_name
"I. Urcelay-Olabarria"
"J.M. Perez-Mato"
"J.L. Ribeiro"
"J.L. Garcia-Munoz"
"E. Ressouche"
"V. Skumryev"
"A.A. Mukhin"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     12.5
_experiment_temperature     9

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mG2 2 1 . primary 3 .
mG1 2 1 . primary 3 .

_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
;

_active_magnetic_irreps_details
;
1k 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, to simplify the description, with a wave vector   of type (a,0,g) and a centering (0,1/2,0,1/2).
Two active irreps in cuadrature.
Cuadrature of the (Mx,Mz)  with the My component forced by the superspace group.
;

_parent_space_group.name_H-M_alt              'P 2/c'
_parent_space_group.IT_number             13
_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 -0.214000 0.000000 0.457000


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

_space_group.magn_ssg_name  "X21'(\a0\g)0s"
_space_group.magn_point_group_name  "21'"
_space_group.magn_point_group_number  "3.2.7"
_cell_length_a                 4.8228
_cell_length_b                 11.5106
_cell_length_c                 5.0013
_cell_angle_alpha              90
_cell_angle_beta               91.103
_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+1/2,-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+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 Mn 0.5 0.34225 0.25 1
Mn2 Mn 0.5 0.15775 0.75 1
W1 W 0 0.08981 0.25 1
W2 W 0 -0.08981 -0.25 1
O1 O 0.21056 0.0512 0.94379 1
O2 O 0.25033 0.187205 0.39428 1
O3 O -0.21056 -0.0512 -0.94379 1
O4 O -0.25033 -0.187205 -0.39428 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 0 0 0,0,0
Mn2 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 x 1 3.29(8) 0 mxc1 0
Mn1 y 1 0 3.28(7) 0 mys1
Mn1 z 1 2.50(6) 0 mzc1 0
Mn2 x 1 -3.10(7) 0 mxc1 0
Mn2 y 1 0 -2.95(6) 0 mys1
Mn2 z 1 -1.76(6) 0 mzc1 0


