#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/06/2022

data_5yOhtAoR
_audit_creation_date            2022-02-06
_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                    "Fe Nb2 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "ZAAC"
_citation_journal_volume        380
_citation_page_first            119
_citation_page_last             127
_citation_article_id            .
_citation_year                  1971
_citation_DOI                   10.1002/zaac.19713800202

loop_
_citation_author_name
"H. Weitzel"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  31943
_atomic_positions_source_other               .

_transition_temperature     <25
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2 2 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
A small component along z is mentioned, but is not unambiguously determined.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P b c n'
_parent_space_group.IT_number                       60
_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 0]

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,-c,b;1/4,1/8,1/4'

_space_group_magn.number_BNS  19.28
_space_group_magn.name_BNS  "P_c 2_1 2_1 2_1"
_space_group_magn.point_group_name  "2221'"
_space_group_magn.point_group_number  "6.2.18"
_cell_length_a                 14.26300
_cell_length_b                 11.46360
_cell_length_c                 5.03780
_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+1/2,-y+1/4,-z,+1 
3 -x+1/2,-y+3/4,z+1/2,+1 
4 -x,y+1/2,-z+1/2,+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 

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 0.00000 0.07280 0.25000 1
Fe1_2 Fe 0.00000 0.92720 0.75000 1
Nb1_1 Nb 0.15630 0.16555 0.76860 1
Nb1_2 Nb 0.84370 0.83445 0.23140 1
O1_1 O 0.09110 0.20040 0.41800 1
O1_2 O 0.90890 0.79960 0.58200 1
O2_1 O 0.07010 0.05555 0.91680 1
O2_2 O 0.92990 0.94445 0.08320 1
O3_1 O 0.25960 0.04845 0.57500 1
O3_2 O 0.74040 0.95155 0.42500 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_1 3.84 0.0 0.0 mx,0,mz 3.84 ? ?
Fe1_2 3.84 0.0 0.0 mx,0,mz 3.84 ? ?

