#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:18
# Database entry: 1.19 PrMn2O5
# Cif-like file for the case 1.19


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Pr Mn2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        86
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174417
_citation_year                  2012
_citation_DOI                   10.1103/physrevb.86.174417

loop_
_citation_author_name
"C. Doubrovsky"
"G. Andre"
"A. Gukasov"
"P. Auban-Senzier"
"C.R. Pasquier"
"E. Elkaim"
"M. Li"
"M. Greenblatt"
"F. Damay"
"P. Foury-Leylekian"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     25
_experiment_temperature     20

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

_exptl_crystal_magnetic_properties_details
;
NPD
Polar group. Possible magnetic induced ferroelectric polarization (multiferroic). Reference reports no polarization. Similar systems however are reported being ferroelectric (GdMn2O5, Lee et al, Phys Rev B 110 (2013) 137203)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
;

_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  '-a,c,b;1/8,0,0'


_space_group_magn.number_BNS  29.104
_space_group_magn.name_BNS  "P_a  c  a  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 15.0512
_cell_length_b                 8.6280
_cell_length_c                 5.6967
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+1/4,y+1/2,-z,+1
3 -x+3/4,y+1/2,z,+1
4 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
_atom_site_occupancy
Pr1_1 Pr 0.07140 0.17200 0.00000 1
Pr1_2 Pr 0.32140 0.32800 0.00000 1
Mn1 Mn 0.00000 0.50000 0.25900 1
Mn2_1 Mn 0.20475 0.35010 0.50000 1
Mn2_2 Mn 0.45475 0.14990 0.50000 1
O1 O 0.00000 0.00000 0.28110 1
O2_1 O 0.07820 0.44820 0.00000 1
O2_2 O 0.32820 0.05180 0.00000 1
O3_1 O 0.08065 0.43620 0.50000 1
O3_2 O 0.33065 0.06380 0.50000 1
O4_1 O 0.20010 0.20300 0.24730 1
O4_2 O 0.45010 0.29700 0.75270 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
Pr1_1 -0.47 -0.15 0.0 mx,my,0
Pr1_2 -0.47 0.15 0.0 mx,my,0
Mn1 0 0 0 mx,my,mz
Mn2_1 -1.51 0.49 0.0 mx,my,0
Mn2_2 1.51 0.49 0.0 mx,my,0

