#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:05:43
# Database entry: 1.11 Bi4Fe5O13F
# Cif-like file for the case 1.11


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                    'Bi4 Fe5 O1 3F'
_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            024423
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.87.024423

loop_
_citation_author_name
"A.M. Abakumov"
"D. Batuk"
"A.A. Tsirlin"
"C. Prescher"
"L. Dubrovinsky"
"D.V. Sheptyakov"
"W. Schnelle"
"J. Hadermann"
"G.V. Tendeloo"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     178
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5- 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
independent moments have been forced to fulfill not symmetry-forced specific relations.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 8 possible)
;

_parent_space_group.name_H-M_alt  'P  4_2/m  b  c'
_parent_space_group.IT_number                       135
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a-b,a+b,c;0,0,  0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,0'


_space_group_magn.number_BNS  86.73
_space_group_magn.name_BNS  "P_C  4_2/n"
_space_group_magn.point_group_name  "4/m1'"
_space_group_magn.point_group_number  "11.2.36"
_cell_length_a                 11.7192
_cell_length_b                 11.7192
_cell_length_c                 18.0501
_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 -y+1/2,x+1/2,z+1/2,+1
3 y+1/2,-x+1/2,z+1/2,+1
4 -x,-y,z,+1
5 -x+1/2,-y+1/2,-z,+1
6 y,-x,-z+1/2,+1
7 -y,x,-z+1/2,+1
8 x+1/2,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+1/2,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
Fe1_1 Fe 0.25000 0.25000 0.08010 1.0000
Fe1_2 Fe 0.25000 0.25000 0.41990 1.0000
Fe2_1 Fe 0.00630 0.84480 0.00000 1.0000
Fe2_2 Fe 0.00630 -0.34480 0.50000 1.0000
Fe3 Fe 0.25000 0.25000 0.25000 1.0000
Bi11 Bi 0.00501 0.66439 0.15718 1.0000
Bi13 Bi 0.00501 0.83561 0.34282 1.0000
O11 O 0.00000 0.00000 0.00000 0.5000
O13 O 0.00000 0.50000 0.50000 0.5000
O21 O 0.70772 0.58406 0.58635 1.0000
O23 O 0.70772 0.91594 0.91365 1.0000
F11 F 0.00000 0.00000 0.25840 0.2500
F13 F 0.00000 0.50000 0.25840 0.2500
O31 O 0.77220 0.36270 0.00000 1.0000
O33 O 0.77220 0.13730 0.50000 1.0000
O41 O 0.74370 0.57620 0.75000 1.0000
O51 O 0.86070 0.72073 0.33318 1.0000
O53 O 0.86070 0.77927 0.16682 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_1 4.05 -0.35 0.0 mx,my,0
Fe1_2 4.05 -0.35 0.0 mx,my,0
Fe2_1 2.18 -2.53 0.0 mx,my,0
Fe2_2 2.53 -2.18 0.0 mx,my,0
Fe3 4.05 0.35 0.0 mx,my,0

