#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:49:53
# Database entry: 0.41 Mn2O3-alpha
# Cif-like file for the case 0.41


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                    'Mn2 O3 -a l p h a'
_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            184413
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.87.184413

loop_
_citation_author_name
"E. Cockayne"
"I. Levin"
"H. Wu"
"A. Llobet"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     80
_experiment_temperature     40

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

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions taken from structure at 2K
magnetic moments those reported at 40K
moduli magn moments:
Mn1 2.7(1)
Mn2 3.1(1)
Mn3 3.0(1)
Mn4 2.9(1)
Mn5 3.5(1)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'P  b  c  a'
_parent_space_group.IT_number                       61
_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  61.433
_space_group_magn.name_BNS  "P  b  c  a"
_space_group_magn.point_group_name  "mmm"
_space_group_magn.point_group_number  "8.1.24"
_cell_length_a                 9.40780
_cell_length_b                 9.44880
_cell_length_c                 9.37390
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,-y+1/2,-z,+1
3 -x,y+1/2,-z+1/2,+1
4 -x+1/2,-y,z+1/2,+1
5 -x,-y,-z,+1
6 -x+1/2,y+1/2,z,+1
7 x,-y+1/2,z+1/2,+1
8 x+1/2,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
Mn1 Mn 0.00000 0.00000 0.00000 1
Mn2 Mn 0.00000 0.00000 0.50000 1
Mn3 Mn 0.26800 0.28000 -0.01100 1
Mn4 Mn 0.28800 0.00900 0.24600 1
Mn5 Mn 0.01200 0.23700 0.28330 1
O1 O 0.42760 0.12400 0.35020 1
O2 O 0.13950 0.35130 0.40740 1
O3 O 0.35860 0.41690 0.12090 1
O4 O 0.07380 0.37120 0.13850 1
O5 O 0.38210 0.15090 0.08030 1
O6 O 0.15630 0.08820 0.35860 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 -2.3 0.0 1.4 mx,my,mz
Mn2 -3. 0.0 -0.8 mx,my,mz
Mn3 3. 0.0 -0.3 mx,my,mz
Mn4 2.9 0.0 0.3 mx,my,mz
Mn5 -3.4 0.0 -1. mx,my,mz

