#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/05/2019


data_5yOhtAoR
_audit_creation_date            2019-05-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        16
_citation_page_first            1104
_citation_page_last             1110
_citation_article_id            ?
_citation_year                  2004
_citation_DOI                   10.1021/cm034997r

loop_
_citation_author_name
"K. Knizek"
"J. Hejtmanek"
"Z. Jirak"
"C. Martin"
"M. Hervieu"
"B. Raveau"
"G. Andre"
"F. Bouree"




_atomic_positions_source_database_code_ICSD  55388
_atomic_positions_source_other               .

_transition_temperature  140
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+  2  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
A FM phase is reported above 140K (Tc= 265K)
The positional structure was determined under the space group Fmmm
The structural change from the tetragonal I4/mcm parent symmetry to Fmmm seems to take place at the magnetic transition at 140K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry with respect to the tetragonal parent space group (4 possible)
A single 1-dim small irrep active
The decrease to Fmmm of the symmetry of the positional structure can be considered an induced effect of the magnetic transition: Fmmm is the effective space group corresponding to the MSG of the magnetic structure (OG label of the MSG: F_Cm'm m)
;

_parent_space_group.name_H-M_alt  'I 4/m c m'
_parent_space_group.IT_number                       140
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a+b,c,a-b;0,1/2,0'
_space_group_magn.transform_BNS_Pp_abc  '-b,-c,a;1/4,0,1/4'



_space_group_magn.number_BNS  63.468
_space_group_magn.name_BNS  "C_A m c m"
_cell_length_a             7.51580
_cell_length_b             7.83590
_cell_length_c             7.68720
_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,-z+1/2,+1
3 -x,-y,z,+1
4 x+1/2,-y,-z+1/2,+1
5 -x+1/2,-y,-z+1/2,+1
6 x,-y,z,+1
7 x+1/2,y,-z+1/2,+1
8 -x,y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,-1
4 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
_atom_site_occupancy
Pr1 Pr 0.00000 0.25060 0.00000 0.5
Sr1 Sr 0.00000 0.25060 0.00000 0.5
Mn1 Mn 0.25000 0.00000 0.25000 1.
O1 O 0.21350 0.00000 0.00000 1.
O2 O 0.00000 0.00000 0.28790 1.
O3 O 0.25000 0.25000 0.25000 1.

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 0.00000 3.4 0.00000 0,my,0
