#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/28/2024

data_5yOhtAoR
_audit_creation_date            2024-07-28
_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                    "Tm1 Fe1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        6
_citation_page_first            15
_citation_page_last             17
_citation_article_id            .
_citation_year                  1968
_citation_DOI                   10.1016/0038-1098(68)90327-X

loop_
_citation_author_name
"J.A. Leake"
"G. Shirane"
J. P. Remeika"

_temperature_position_structure         298
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  27283
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     298

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard Pbnm parent setting
Positional structure from a determination at room temperature from a another work retrieved from the ICSD
Transition temperature from the paramagnetic structure is not given
A reorientation of the spin arrangement takes place between 94 -81 K with the spins changing from being aligned along a to along c in the Pbnm setting (see #0.1022).
Weak FM along c(Pbnm setting) is reported. This is consistent with the MSG assigned here
So-called G-type spin arrangement along a (Pbnm setting)
Moment magnitude is not given. Here, an arbitrary unity value is chosen.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P b n m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;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  'b,c,a;0,0,0'


_space_group_magn.number_BNS  62.448
_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                 5.25100
_cell_length_b                 5.57600
_cell_length_c                 7.58400
_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,-y,z+1/2,+1 
3 -x,-y,-z,+1 
4 x,y,-z+1/2,+1 
5 -x+1/2,y+1/2,-z+1/2,-1 
6 x+1/2,-y+1/2,-z,-1 
7 x+1/2,-y+1/2,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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm1 Tm 0.48104 0.43087 0.75000 1
Fe1 Fe 0.50000 0.00000 0.00000 1
O1 O 0.61480 0.04410 0.75000 1
O2 O 0.69070 0.30570 0.05870 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
Tm1 0.0 0.0 0.0 0,0,mz ? ? ?
Fe1 1.0 0.0 0.0 mx,my,mz ? ? ?

