#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/03/2020


data_5yOhtAoR
_audit_creation_date            2020-03-06
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        29
_citation_page_first            9705
_citation_page_last             9713
_citation_article_id            ?
_citation_year                  2017
_citation_DOI                   10.1021/acs.chemmater.7b03417

loop_
_citation_author_name
"J.L. Garcia-Munoz"
"A. Romaguera"
"F. Fauth"
"J. Nogues"
"M. Gich"




_atomic_positions_source_database_code_ICSD  259315
_atomic_positions_source_other               .

_transition_temperature  850
_experiment_temperature  510

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+  1  1  . primary 12  .

_exptl_crystal_magnetic_properties_details
;
NPD
epsilon polymorph
New phase reported. Below 500K another phase with the same symmetry is reported
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
Ferrimagnetic along x, but the structure is compensated with zero total magnetic moment
Polar structure
;

_parent_space_group.name_H-M_alt  'P n a 2_1'
_parent_space_group.IT_number                       33
_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  33.147
_space_group_magn.name_BNS  "P n a' 2_1'"
_cell_length_a             5.09670
_cell_length_b             8.79530
_cell_length_c             9.47700
_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+1/2,+1
3 -x,-y,z+1/2,-1
4 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
Fe1 Fe 0.19280 0.14990 0.58130
Fe2 Fe 0.68230 0.03140 0.79180
Fe3 Fe 0.81050 0.15830 0.30790
Fe4 Fe 0.18190 0.15420 0.00000
O1 O 0.97390 0.32810 0.43450
O2 O 0.50300 0.49070 0.42270
O3 O 0.65330 0.99900 0.18590
O4 O 0.16140 0.16080 0.19590
O5 O 0.84500 0.16690 0.66980
O6 O 0.53860 0.16540 0.93660

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 3.1(1) 0.00000 0.00000 mx,my,mz
Fe2 -3.1(1) 0.00000 0.00000 mx,my,mz
Fe3 -0.9(2) 0.00000 0.00000 mx,my,mz
Fe4 0.9(3) 0.00000 0.00000 mx,my,mz

