#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:17:03
# Database entry: 1.158 YMn3Al4O12
# Cif-like file for the case 1.158


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                    'Y Mn3 Al4 O1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        92
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014420
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.92.014420

loop_
_citation_author_name
"M. Toyoda"
"T. Saito"
"K. Yamauchi"
"Y. Shimakawa"
"T. Oguchi"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     35
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4+ 3 3 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (1 possible)
a single 3-dim irrep (mH4+) in the magnetic representation
Mn site splits into three sites that may in principle have different moments along c (3 spin basis functions).
;

_parent_space_group.name_H-M_alt  'I  m  -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_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  58.404
_space_group_magn.name_BNS  "P_I  n  n  m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.17970
_cell_length_b                 7.17970
_cell_length_c                 7.17970
_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+1/2,+1
3 -x+1/2,y+1/2,-z+1/2,+1
4 -x,-y,z,+1
5 -x,-y,-z,+1
6 -x+1/2,y+1/2,z+1/2,+1
7 x+1/2,-y+1/2,z+1/2,+1
8 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+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.00000 0.00000 0.00000 1
Mn1_1 Mn 0.00000 0.50000 0.50000 1
Mn1_2 Mn 0.50000 0.00000 0.50000 1
Mn1_3 Mn 0.50000 0.50000 0.00000 1
Al1 Al 0.25000 0.25000 0.25000 1
O1_1 O 0.00000 0.18080 0.30220 1
O1_2 O 0.30220 0.00000 0.18080 1
O1_3 O 0.18080 0.30220 0.00000 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 -2.92(2) 0,0,mz
Mn1_2 0.0 0.0 -2.92 0,0,mz
Mn1_3 0.0 0.0 -2.92 0,0,mz

