#\#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                    Mn 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  31944
_atomic_positions_source_other               .

_transition_temperature     <4.2
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
Transition temperature below 4.2K
Very rough estimation of the magnetic structure. Several models are discussed as possible. Only the one favored as more plausible is shown here.
;

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

_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 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  60.419
_space_group_magn.name_BNS  "P b' c n"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 14.42040
_cell_length_b                 5.75660
_cell_length_c                 5.07840
_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+1/2,-z,+1 
3 x,-y,z+1/2,+1 
4 x+1/2,y+1/2,-z+1/2,+1 
5 -x,y,-z+1/2,-1 
6 -x+1/2,-y+1/2,z+1/2,-1 
7 -x,-y,-z,-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
Mn1 Mn 0.00000 0.20110 0.25000 1
Nb1 Nb 0.16020 0.31580 0.74800 1
O1 O 0.09750 0.39750 0.42410 1
O2 O 0.08750 0.12290 0.89160 1
O3 O 0.24640 0.12030 0.59730 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
Mn1 4.0(3) 0.0 0.0 mx,0,mz 4.0(3) ? ?

