#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:03:30
# Database entry: 0.163 MnPS3
# Cif-like file for the case 0.163


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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 P S3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        82
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            100408(R)
_citation_year                  2010
_citation_DOI                   10.1103/PhysRevB.82.100408

loop_
_citation_author_name
"E. Ressouche"
"M. Loire"
"V. Simonet"
"R. Ballou"
"A. Stunault"
"A. Wildes"






_atomic_positions_source_database_code_ICSD   61391
_atomic_positions_source_other               .

_transition_temperature     78
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NSD, Neutron polarimetry.
Domain population determined.
Position structure including unit cell from a room temperature measurement.
Mn spin components only approximate. Derived from angle and modulus given in the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active
Magnetoelectric. Ferrotoroidic
;

_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'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  12.60
_space_group_magn.name_BNS  "C  2'/m"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 6.07700
_cell_length_b                 10.52400
_cell_length_c                 6.79600
_cell_angle_alpha              90.00
_cell_angle_beta               107.35
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x,-y,z,+1
3 -x,y,-z,-1
4 -x,-y,-z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+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 0.00000 0.33258 0.00000 1
P1 P 0.05560 0.00000 0.16860 1
S1 S 0.75930 0.00000 0.24970 1
S2 S 0.24380 0.16120 0.25160 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 1.99 0.0 4.6 mx,0,mz

