#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:00:07
# Database entry: 0.134 Mn3B7O13I
# Cif-like file for the case 0.134


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                    'Mn3 B7 O1 3I'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Ferroelectrics"
_citation_journal_volume        204
_citation_page_first            45
_citation_page_last             55
_citation_article_id            .
_citation_year                  1997
_citation_DOI                   10.1080/00150199708222187

loop_
_citation_author_name
"O. Crottaz"
"P. Schobinger-Papamantellos"
"E. Suard"
"C. Ritter"
"S. Gentil"
"J.-P. Rivera"
"H. Schmid"






_atomic_positions_source_database_code_ICSD   84319
_atomic_positions_source_other               .

_transition_temperature     26
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
Ferroelectric. Type I multiferroic.
It belongs to the family of boracites, the first compounds identified as multiferroics.
The atomic positions are from a measurement at 35K.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active.
weak FM along b.
Above 407K, high-temperature parent structure with F-43c space group.
Switching between ferroelectric domains with opposite polarization implies a 90¼ rotation of the weak FM component.
;

_parent_space_group.name_H-M_alt  'P  c  a  2_1'
_parent_space_group.IT_number                       29
_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  29.101
_space_group_magn.name_BNS  "P  c'  a  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 8.76030
_cell_length_b                 8.69360
_cell_length_c                 12.34660
_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,z,+1
3 -x,-y,z+1/2,-1
4 -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 0.75800 0.24000 0.25200 1
Mn2 Mn 0.49400 0.51700 0.51200 1
Mn3 Mn 0.99400 0.01400 0.51100 1
I1 I 0.75000 0.24300 0.50800 1
B1 B 0.49900 0.50000 0.25800 1
B2 B 0.25600 0.25000 0.50600 1
B3 B 0.00000 0.99500 0.26000 1
B4 B 0.44340 0.25100 0.35400 1
B5 B 0.24300 0.39800 0.18100 1
B6 B 0.90700 0.74600 0.83000 1
B7 B 0.75800 0.90600 0.67900 1
O1 O 0.22820 0.24600 0.24700 1
O2 O 0.53200 0.32900 0.28100 1
O3 O 0.37900 0.32900 0.43900 1
O4 O 0.97100 0.15600 0.28400 1
O5 O 0.32600 0.35900 0.07800 1
O6 O 0.15900 0.97100 0.23400 1
O7 O 0.14100 0.17400 0.43600 1
O8 O 0.33500 0.51400 0.23600 1
O9 O 0.18100 0.12500 0.07400 1
O10 O 0.95200 0.59400 0.85100 1
O11 O 0.53500 0.90900 0.85700 1
O12 O 0.91300 0.54000 0.66400 1
O13 O 0.59700 0.94500 0.66700 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 5.3(2) 0.0 1.13(9) mx,my,mz
Mn2 0.0 0.0 -3.8(2) mx,my,mz
Mn3 0.0 0.0 3.8(2) mx,my,mz

