#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/03/2020

data_5yOhtAoR
_audit_creation_date            2020-03-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        24
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            076003
_citation_year                  2012
_citation_DOI                   10.1088/0953-8984/24/7/076003

loop_
_citation_author_name
"A. Munoz"
"J.A. Alonso"
"M.J. Martinez-Lope"
"V. Pomjakushin"
"G. Andre"



_atomic_positions_source_database_code_ICSD  84351
_atomic_positions_source_other               .

_transition_temperature  25
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2  2  2  general primary  22  .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature
Below 18K another phase with propagation vector (0 0 1/2) is reported to coexist with this one (see #1.326)
See entry #1.19 for a completely different model of higher symmetry for this phase.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep primary along a general direction yielding the lowest possible MSG for this irrep.
The Mn1 spin arrangement corresponds to a special direction of the active irrep with higher orthorhombic symmetry P_aca2_1 (see #1.19) and the Mn2 spin arrangement also follows the P_aca2_1 symmetry, but according to the domain-related configuration related by inversion. Both arrangements of higher equivalent symmetries but different groups, when superposed reduce the global MSG to the lowest possible for the active irrep. Not clear if a model with both atoms consistently following the same P_aca2_1 symmetry (by switching the Mn2 arrangement to the domain-related by inversion) has been tested in the refinement.
;

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,c,a;0,0,0'



_space_group_magn.number_BNS  7.28
_space_group_magn.name_BNS  "P_c c"
_cell_length_a             15.10620
_cell_length_b             8.64000
_cell_length_c             5.70750
_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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pr1_1 Pr 0.07105 0.17320 0.00000
Pr1_2 Pr  0.92895 0.82680 0.00000
Pr1_3 Pr  0.17895 0.67320 0.00000
Pr1_4 Pr  0.32105 0.32680 0.00000
Mn1_1 Mn 0.00000 0.50000 0.25830
Mn1_2 Mn  0.25000 0.00000 0.74170
Mn2_1 Mn 0.20485 0.35110 0.50000
Mn2_2 Mn  0.79515 0.64890 0.50000
Mn2_3 Mn  0.04515 0.85110 0.50000
Mn2_4 Mn  0.45485 0.14890 0.50000
O1_1 O 0.00000 0.00000 0.27800
O1_2 O  0.25000 0.50000 0.72200
O2_1 O 0.07830 0.44910 0.00000
O2_2 O  0.92170 0.55090 0.00000
O2_3 O  0.17170 0.94910 0.00000
O2_4 O  0.32830 0.05090 0.00000
O3_1 O 0.07555 0.43530 0.50000
O3_2 O  0.92445 0.56470 0.50000
O3_3 O  0.17445 0.93530 0.50000
O3_4 O  0.32555 0.06470 0.50000
O4_1 O 0.20150 0.20670 0.25080
O4_2 O  0.79850 0.79330 0.25080
O4_3 O  0.04850 0.70670 0.74920
O4_4 O  0.45150 0.29330 0.74920

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Pr1_1 0.00000 0.00000 0.00000 mx,my,0
Pr1_2 0.00000 0.00000 0.00000 mx,my,0
Pr1_3 0.00000 0.00000 0.00000 mx,my,0
Pr1_4 0.00000 0.00000 0.00000 mx,my,0
Mn1_1 1.82(7) 0.00000 0.00000 mx,my,mz
Mn1_2 1.82 0.0 0.00 mx,my,mz
Mn2_1 1.82(6) 0.0 0.0 mx,my,0
Mn2_2 1.82 0.0 0.0 mx,my,0
Mn2_3 -1.82 0.0 0.00 mx,my,0
Mn2_4 -1.82 0.0 0.0 mx,my,0

