#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/07/2021 

data_5yOhtAoR
_audit_creation_date            2021-07-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev       "JOURNAL OF SOLID STATE CHEMISTRY"
_citation_journal_volume        3
_citation_page_first            154
_citation_page_last             160
_citation_article_id            .
_citation_year                  1971
_citation_DOI                   10.1016/0022-4596(71)90019-3

loop_
_citation_author_name
"B. Van Laar"
"H.M. Rietveld"
"D.J.W. Ijdo"

_atomic_positions_source_database_code_ICSD  42647
_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
mLD1  6  2  special  primary  8  .

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature is not specified
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim small irrep along a special direction as primary
The irrep star has 3 k-vectors. Possible alternative multi-k orderings were not considered
;

_parent_space_group.name_H-M_alt  'P 6_3 2 2'
_parent_space_group.IT_number                       182
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/4 0]

_parent_space_group.child_transform_Pp_abc  '2a,a+2b,c;1/3,2/3,1/4'
_space_group_magn.transform_BNS_Pp_abc  'c,b,-a;5/8,1/6,-1/4'

_space_group_magn.number_BNS  18.21
_space_group_magn.name_BNS  "P_c 2_1 2_1 2"
_cell_length_a             11.52180
_cell_length_b             9.97820
_cell_length_c             12.17860
_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+1/4,-y+5/6,z+1/2,+1 
3 -x+1/4,y+1/2,-z,+1 
4 x,-y+1/3,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,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
Nb1_1 Nb 0.00000 0.66667 0.75000 1.
Nb1_2 Nb 0.00000 0.66667 0.25000 1.
Nb2_1 Nb 0.00000 0.00000 0.74860 1.
Nb2_2 Nb 0.25000 0.83333 0.75140 1.
Fe1 Fe 0.00000 0.00000 0.00000 0.922
Fe2 Fe 0.00000 0.00000 0.50000 0.026
Fe3_1 Fe 0.00000 0.66667 0.75000 0.019
Fe3_2 Fe 0.00000 0.66667 0.25000 0.019
S1_1 S 0.33542 0.66693 0.87920 1.
S1_2 S 0.83210 0.00197 0.87920 1.
S1_3 S 0.83248 0.33111 0.87920 1.
S1_4 S 0.66458 0.66641 0.37920 1.
S1_5 S 0.16790 0.33137 0.37920 1.
S1_6 S 0.16752 0.00223 0.37920 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
Fe1 0.00000 0.00000 3.8(1) mx,my,mz  3.8(1)
Fe2 0.00000 0.00000 0.00000 mx,my,mz 0.0
Fe3_1 0.00000 0.00000 0.00000 mx,0,0 0.0
Fe3_2 0.00000 0.00000 0.00000 mx,0,0 0.0

