#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 29/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-29
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        22
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            426001
_citation_year                  2010
_citation_DOI                   10.1088/0953-8984/22/42/426001

loop_
_citation_author_name
"D. Sheptyakov"
"N.Z. Ali"
"M. Jansen"



_atomic_positions_source_database_code_ICSD  180532
_atomic_positions_source_other               .

_transition_temperature  350
_experiment_temperature  306

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1-  1  1  .  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
A structural phase transition takes place  at 350K with the system already magnetically ordered. The structure distorts from a magnetic phase of tetragonal symmetry to one with a distorted positional structure with space group Pbca, while the spin arrangement remains essentially unchanged. The spin order is described in the two phases by the same irrep mGM5- with respect to the cubic space group Fd-3m of the paramagnetic phase.
The space group Pbca is taken here as parent symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_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  61.437
_space_group_magn.name_BNS  "P b' c' a'"
_cell_length_a             5.91670
_cell_length_b             11.88600
_cell_length_c             16.77920
_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+1/2,-z+1/2,+1
4 -x+1/2,-y,z+1/2,+1
5 -x,-y,-z,-1
6 -x+1/2,y+1/2,z,-1
7 x,-y+1/2,z+1/2,-1
8 x+1/2,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
Cs1 Cs 0.74700 0.50230 0.43740
Cs2 Cs 0.28880 0.24520 0.68700
Fe1 Fe 0.75130 0.00220 0.18840
Fe2 Fe 0.77260 0.24590 0.56360
O1 O 0.46280 0.99070 0.23170
O2 O 0.79240 0.88800 0.11460
O3 O 0.78320 0.13890 0.13770
O4 O 0.55690 0.27110 0.48410

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 mx,my,mz   3.8
Fe2 0.00000 0.00000 -3.8 mx,my,mz  3.8


