#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/21/2021

data_5yOhtAoR
_audit_creation_date            2021-10-21
_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                    "La Fe11.83 Al1.17"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIE% 8"
_citation_journal_volume        34
_citation_page_first            169
_citation_page_last             173
_citation_article_id            .
_citation_year                  1986
_citation_DOI                   10.1103/PhysRevB.34.169

loop_
_citation_author_name
"R. B. Helmholdt"
"T. T. M. Palstra"
"G. J. Nieuwenhuys"
"J. A. Mydosh"
"A. M. van der Kraan"
"K. H. J. Buschow"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     218
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX4+ 3 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Possible models for the structure were a priori restricted to four. Not all possible allowed arrangements within a single-k model were checked.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep 
The irrep star has 3 k-vectors. Possible multi-k models within the same irrep were not considered.
;

_parent_space_group.name_H-M_alt  'F m -3 c'
_parent_space_group.IT_number                       226
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2b,-1/2a+1/2b,c;1/4,1/4,0'

_space_group_magn.number_BNS  124.362
_space_group_magn.name_BNS  "P_I 4/m c c"
_space_group_magn.point_group_name  "4/mmm1'"
_space_group_magn.point_group_number  "15.2.54"
_cell_length_a                 11.59320
_cell_length_b                 11.59320
_cell_length_c                 11.59320
_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 -y+1/2,x,z,+1 
3 y,-x+1/2,z,+1 
4 y,x,-z+1/2,+1 
5 -y+1/2,-x+1/2,-z+1/2,+1 
6 -x+1/2,-y+1/2,z,+1 
7 -x+1/2,y,-z+1/2,+1 
8 x,-y+1/2,-z+1/2,+1 
9 -x+1/2,-y+1/2,-z,+1 
10 y,-x+1/2,-z,+1 
11 -y+1/2,x,-z,+1 
12 -y+1/2,-x+1/2,z+1/2,+1 
13 y,x,z+1/2,+1 
14 x,y,-z,+1 
15 x,-y+1/2,z+1/2,+1 
16 -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 
2 x+1/2,y+1/2,z,+1 
3 x,y+1/2,z+1/2,-1 
4 x+1/2,y,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
Fe1 Fe 0.00000 0.00000 0.00000 0.91
Fe2_1 Fe 0.00000 0.17938 0.11624 0.91
Fe2_2 Fe 0.11624 0.00000 0.17938 0.91
Fe2_3 Fe 0.17938 0.11624 0.00000 0.91
Al1 Al 0.00000 0.00000 0.00000 0.09
Al2_1 Al 0.00000 0.17938 0.11624 0.09
Al2_2 Al 0.11624 0.00000 0.17938 0.09
Al2_3 Al 0.17938 0.11624 0.00000 0.09

La1 La 0.25000 0.25000 0.25000 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 0.0 0.0 1.10(7) 0,0,mz 1.10(7) ? ?
Fe2_1 0.0 0.0 2.14(3) 0,my,mz 2.14(3) ? ?
Fe2_2 0.0 0.0 2.14(3) mx,0,mz 2.14(3) ? ?
Fe2_3 0.0 0.0 2.14(3) 0,0,mz 2.14(3) ? ?

