#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:55:15
# Database entry: 0.8 ScMnO3
# Cif-like file for the case 0.8


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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                    'Sc Mn O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        62
_citation_page_first            9498
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2000
_citation_DOI                   10.1103/physrevb.62.9498

loop_
_citation_author_name
"A. Munoz"
"J.A. Alonso"
"M.J. Martinez-Lope"
"M.T. Casais"
"J.L. Martinez"
"M.T. Fernandez-Diaz"






_atomic_positions_source_database_code_ICSD   50694
_atomic_positions_source_other               "."

_transition_temperature     75
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2 1 1 . primary ? ?
mGM1 1 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
Lattice and nuclear structure taken from room temperature structure
results
;

_active_magnetic_irreps_details
;
1k magnetic structure
2 primary irreps
;

_parent_space_group.name_H-M_alt  'P  6_3c  m'
_parent_space_group.IT_number                       185
_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  173.129
_space_group_magn.name_BNS  "P  6_3"
_space_group_magn.point_group_name  "6"
_space_group_magn.point_group_number  "21.1.76"
_cell_length_a                 5.83338
_cell_length_b                 5.83338
_cell_length_c                 11.16862
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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
Sc1 Sc 0.00000 0.00000 0.27470 1
Sc2 Sc 0.33333 0.66667 0.23080 1
Sc2_2 Sc 0.33333 0.66667 0.73080 1
Mn1 Mn 0.33160 0.00000 0.00000 1
O1 O 0.30180 0.00000 0.16800 1
O2 O 0.63570 0.00000 0.33290 1
O3 O 0.00000 0.00000 0.46780 1
O4 O 0.33333 0.66667 0.02380 1
O4_2 O 0.33333 0.66667 0.52380 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 3.74 3.31 0.0 mx,my,mz

