#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-09
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        32
_citation_page_first            3160
_citation_page_last             3179
_citation_article_id            ?
_citation_year                  2020
_citation_DOI                   10.1021/acs.chemmater.0c00193

loop_
_citation_author_name
"K. Wissel"
"A.M. Malik"
"S. Vasala"
"S. Plana-Ruiz"
"U. Kolb"
"P.R. Slater"
"I. da Silva"
"L. Alff"
"J. Rohrer"
"O. Clemens"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Vissel et al., Inorg. Chem. 2018, 57, 6549"

_transition_temperature  >55
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY3-  1  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a structure determination at room temperature (Vissel et al., Inorg. Chem. 2018, 57, 6549)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'C c c m'
_parent_space_group.IT_number                       66
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 0]

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



_space_group_magn.number_BNS  53.333
_space_group_magn.name_BNS  "P_A m n a"
_cell_length_a             12.83500
_cell_length_b             5.79350
_cell_length_c             5.48640
_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+1/2,-y+1/2,-z,+1
6 x,y,-z,+1
7 -x+1/2,y+1/2,z+1/2,+1
8 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+1/2,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
La1 La 0.38826 0.74580 0.00000
Ni1 Ni 0.25000 0.25000 0.00000
O1 O 0.26730 0.00000 0.25000
O2 O 0.00000 0.50000 0.25000
F1 F 0.58690 0.65760 0.00000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Ni1 0.00000 0.00000 0.7(1) 0,0,mz

