#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:52:32
# Database entry: 0.68 BiFe0.5Sc0.5O3
# Cif-like file for the case 0.68


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 Fe0 .5Sc0 .5O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174414
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.174414

loop_
_citation_author_name
"D.D. Khalyavin"
"A.N. Salak"
"N.M. Olekhnovich"
"A.V. Pushkarev"
"Y.V. Radyush"
"P. Manuel"
"I.P. Raevski"
"M.L. Zheludkevich"
"M.G.S. Ferreira"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     220
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
weak ferromagnetism is allowed along the z-axis.
The moments in the two independent Fe atoms are made equal.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
allowed ferromagnetic mz component. It transforms as mGM2+.
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_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  62.446
_space_group_magn.name_BNS  "P  n'  m'  a"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.6932
_cell_length_b                 15.9039
_cell_length_c                 11.4511
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+1/2,-y,z+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,y,-z+1/2,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,y+1/2,-z,-1
7 -x+1/2,y+1/2,z+1/2,-1
8 x,-y+1/2,z,-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
Bi1 Bi 0.31011 0.01048 0.13298 1.0000
Bi2 Bi 0.30139 0.25000 0.11177 1.0000
Bi3 Bi 0.21820 0.25000 0.63493 1.0000
Fe1 Fe 0.76448 0.86823 0.12237 0.5000
Sc1 Sc 0.76448 0.86823 0.12237 0.5000
Fe2 Fe 0.75585 0.37829 0.12449 0.5000
Sc2 Sc 0.75585 0.37829 0.12449 0.5000
O1 O -0.04055 0.87239 -0.01449 1.0000
O2 O -0.00086 0.84436 0.50140 1.0000
O3 O 0.56685 0.89838 0.77950 1.0000
O4 O 0.52994 0.39881 0.75980 1.0000
O5 O 0.69807 -0.00201 0.07582 1.0000
O6 O 0.71845 0.25000 0.15681 1.0000
O7 O 0.82485 0.25000 0.65913 1.0000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 0.0 -2.10(6) 0.0 mx,my,mz
Sc1 0.0 -2.1 0.0 mx,my,mz
Fe2 0.0 -2.1 0.0 mx,my,mz
Sc2 0.0 -2.1 0.0 mx,my,mz

