#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/01/2023

data_5yOhtAoR
_audit_creation_date            2023-01-01
_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                    "Lu1 Fe2 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        91
_citation_page_first            .
_citation_page_last             .
_citation_article_id            214111
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.91.214111

loop_
_citation_author_name
"F. Damay"
"M. Poienar"
"M. Hervieu"
"A. Guesdon"
"J. Bourgeois"
"T. Hansen"
"E. Elka"
"J. Haines"
"P. Hermet"
"L. Konczewicz"
"T. Hammouda"
"J. Rouquette"
"C. Martin"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  257411
_atomic_positions_source_other               .

_transition_temperature     380
_experiment_temperature     310

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1 1 1 . primary 6 .
mD2 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
The Fe moment magnitude and its orientation has been constrained to be equal in the four independent sites
The Fe moments are oriented along the reciprocal vector c*
Moment components are given here with non-significant digits to yield the reported moment magnitude
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps are involved as primary irreps
The collinearity of the model forces the presence of spin modes for two different irreps.
Irrep mD1 is relevant for the magnetic ordering of Fe3 and Fe4 (sites 1b), while irrep mD2 describes the spin arrangement of Fe1 and Fe2 (sites 1a).
;

_parent_space_group.name_H-M_alt  'P m'
_parent_space_group.IT_number                       6
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  1.3
_space_group_magn.name_BNS  "P_S 1"
_space_group_magn.point_group_name  "11'"
_space_group_magn.point_group_number  "1.2.2"
_cell_length_a                 5.80450
_cell_length_b                 6.58040
_cell_length_c                 16.66500
_cell_angle_alpha              90.00
_cell_angle_beta               100.27
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x,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
Lu1 Lu 0.00000 0.00000 0.00000 1
Lu2 Lu 0.54800 0.25000 0.06900 1
Fe1 Fe 0.87900 0.00000 0.21750 1
Fe2 Fe 0.35300 0.00000 0.21550 1
Fe3 Fe 0.21100 0.25000 0.35550 1
Fe4 Fe 0.68700 0.25000 0.34250 1
O1 O 0.93860 0.00000 0.34285 1
O2 O 0.46380 0.00000 0.33455 1
O3 O 0.81890 0.00000 0.09700 1
O4 O 0.33460 0.00000 0.09865 1
O5 O 0.62970 0.25000 0.21935 1
O6 O 0.15400 0.25000 0.22730 1
O7 O 0.76180 0.25000 0.46165 1
O8 O 0.24990 0.25000 0.46740 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 0.87 0.0 4.88 mx,my,mz 4.8(4) ? ?
Fe2 0.87 0.0 4.88 mx,my,mz 4.8(4) ? ?
Fe3 -0.87 0.0 -4.88 mx,my,mz 4.8(4) ? ?
Fe4 -0.87 0.0 -4.88 mx,my,mz 4.8(4) ? ?

