#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/05/2020


data_5yOhtAoR
_audit_creation_date            2020-05-10
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        79
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144408
_citation_year                  2009
_citation_DOI                   10.1103/PhysRevB.79.144408

loop_
_citation_author_name
"P. Bordet"
"E. Suard"



_atomic_positions_source_database_code_ICSD  164816
_atomic_positions_source_other               .

_transition_temperature  112
_experiment_temperature  82

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4-  1   1  .  primary  9  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 110K
Non-standard setting Pbnm of the parent space group
Fe1 and Fe3 moments order in a second transition around 70K which lowers further the symmetry (see #0.387)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
Irrep labels refer to the standard setting Pnma of the parent space group
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;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  'b,c,a;0,0,0'



_space_group_magn.number_BNS  62.444
_space_group_magn.name_BNS  "P n m' a"
_cell_length_a             9.46500
_cell_length_b             12.31000
_cell_length_c             6.15400
_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,z+1/2,+1
3 x+1/2,-y+1/2,z+1/2,+1
4 -x+1/2,y+1/2,z,+1
5 -x+1/2,y+1/2,-z+1/2,-1
6 x+1/2,-y+1/2,-z,-1
7 -x,-y,-z,-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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.00000 0.00000 0.00000
Fe2 Fe 0.51174 -0.00266 0.25000
Fe3 Fe 0.50017 0.22596 0.00257
Fe4 Fe 0.74924 0.39071 0.25
Fe5 Fe 0.25988 0.61513 0.25000
B1 B 0.76520 0.13710 0.75000
B2 B 0.22920 0.86000 0.75000
O1 O 0.34510 0.45630 0.75000
O2 O 0.65850 0.54170 0.75000
O3 O 0.88800 0.42180 0.99040
O4 O 0.12550 0.36130 0.75000
O5 O 0.88090 0.63720 0.75000
O6 O 0.61330 0.35910 0.99750
O7 O 0.34350 0.26240 0.75000
O8 O 0.66200 0.73500 0.75000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 0.00000 0.00000 0.00000 0,0,0
Fe2 0.00000 2.3(1) 0.00000 mx,my,0
Fe3 0.00000 0.00000 0.00000 mx,my,mz
Fe4 0.00000 2.3(2) 0.00000 mx,my,0
Fe5 0.00000 2.4(2) 0.00000 mx,my,0

