#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 24/04/2020

data_5yOhtAoR
_audit_creation_date            2020-04-24
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        247
_citation_page_first            13
_citation_page_last             19
_citation_article_id            ?
_citation_year                  2017
_citation_DOI                   10.1016/j.jssc.2016.12.021

loop_
_citation_author_name
"C. Delacotte"
"Y. Breard"
"V. Caignaert"
"V. Hardy"
"J. Greneche"
"S. Hebert"
"E. Suard"
"D. Pelloquin"



_atomic_positions_source_database_code_ICSD  258571
_atomic_positions_source_other               .

_transition_temperature  360
_experiment_temperature  300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+  1  1  .  primary  9  .

_exptl_crystal_magnetic_properties_details
;
NPD
Structure with half unit cell parameter a, compared with other reports of the position structure.
Spin reorientation with a different MSG below 125K (see #0.358)
;

_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  'P 2_1/m'
_parent_space_group.IT_number                       11
_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  11.50
_space_group_magn.name_BNS  "P 2_1/m"
_cell_length_a             3.04540
_cell_length_b             17.96590
_cell_length_c             5.24820
_cell_angle_alpha          90.00
_cell_angle_beta           107.01
_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+1/2,-z,+1
3 -x,-y,-z,+1
4 x,-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
Ca1 Ca 0.80300 0.25000 0.57440
Fe1 Fe 0.27200 0.42510 0.54690
Fe2 Fe 0.45900 0.65380 0.92660
Fe3 Fe 0.00000 0.50000 0.00000
O1 O 0.46200 0.25000 0.91100
O2 O 0.90000 0.10690 0.82500
O3 O 0.63100 0.03160 0.28000
O4 O 0.17600 0.16740 0.34800

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 -2.9 0.4 -0.3 mx,my,mz
Fe2 3.3 0.8 0.5 mx,my,mz
Fe3 1.8 0.9 0.0 mx,my,mz

