#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:38
# Database entry: 1.74 BiMn2O5
# Cif-like file for the case 1.74


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                    'Bi Mn2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        65
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144423
_citation_year                  2002
_citation_DOI                   10.1103/physrevb.65.144423

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





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     39
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
position structure from measurement at 295K
;

_active_magnetic_irreps_details
;
1k magnetic srructure
k-maximal magnetic symmetry (4 possible)
Break into polar symmetry along y
Possibly magnetically induced ferroelectricity along y
Reference does not mention the polar character of the magnetic phase
;

_parent_space_group.name_H-M_alt  'P  b  a  m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;1/8,0,0'


_space_group_magn.number_BNS  36.178
_space_group_magn.name_BNS  "C_a  m  c  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 15.12160
_cell_length_b                 8.53300
_cell_length_c                 11.52130
_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+1/4,y+1/2,-z,+1
3 x,y,-z,+1
4 -x+1/4,y+1/2,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,z+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,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
Bi1_1 Bi 0.07985 0.16590 0.00000 1
Bi1_2 Bi 0.92015 0.83410 0.00000 1
Mn1 Mn4+ 0.00000 0.50000 0.36935 1
Mn2_1 Mn3+ 0.20370 0.35160 0.25000 1
Mn2_2 Mn3+ 0.79630 0.64840 0.25000 1
O1 O 0.00000 0.00000 0.14330 1
O2_1 O 0.07765 0.44400 0.00000 1
O2_2 O 0.92235 0.55600 0.00000 1
O3_1 O 0.07200 0.42410 0.25000 1
O3_2 O 0.92800 0.57590 0.25000 1
O4_1 O 0.19280 0.19950 0.12695 1
O4_2 O 0.80720 0.80050 0.12695 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 -2.44(10) 0.6(2) 0.0 mx,my,mz
Mn2_1 3.12(9) 0.8(2) 0.0 mx,my,0
Mn2_2 3.12 0.8 0.0 mx,my,0

