#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/05/2022

data_5yOhtAoR
_audit_creation_date            2022-02-05
_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                    "Ni Nb2 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst. A"
_citation_journal_volume        32
_citation_page_first            592
_citation_page_last             597
_citation_article_id            .
_citation_year                  1976
_citation_DOI                   10.1107/S0567739476001265

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  15853
_atomic_positions_source_other               .

_transition_temperature     ?
_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
Transition temperature is not specified
Ni moment magnitude is not determined. Here an arbitrary unit value is used
;

_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,b,c;1/2,1/4,1/2'

_space_group_magn.number_BNS  14.81
_space_group_magn.name_BNS  "P_b 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 14.02170
_cell_length_b                 11.35040
_cell_length_c                 5.01500
_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+1/2,-z+1/2,+1 
3 -x,-y+1/2,-z,+1 
4 x,-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,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
Ni1_1 Ni 0.00000 0.07760 0.25000 1
Ni1_2 Ni 0.50000 0.17240 0.75000 1
Nb1_1 Nb 0.15870 0.15980 0.74860 1
Nb1_2 Nb 0.34130 0.09020 0.24860 1
O1_1 O 0.09320 0.19230 0.41900 1
O1_2 O 0.40680 0.05770 0.91900 1
O2_1 O 0.08620 0.05820 0.92010 1
O2_2 O 0.41380 0.19180 0.42010 1
O3_1 O 0.25940 0.05545 0.58860 1
O3_2 O 0.24060 0.19455 0.08860 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
Ni1_1 1 0.0 0.0 mx,0,mz ? ? ?
Ni1_2 1 0.0 0.0 mx,0,mz ? ? ?

