#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:17:54
# Database entry: 1.161 PrFe3(BO3)4
# Cif-like file for the case 1.161


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 Fe3 (B O3 )4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        22
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            206002
_citation_year                  2010
_citation_DOI                   10.1088/0953-8984/22/20/206002

loop_
_citation_author_name
"C. Ritter"
"A. Vorotynov"
"A. Pankrats"
"G. Petrakovskii"
"V. Temerov"
"I. Gudim"
"R. Szymczak"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     32
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active
;

_parent_space_group.name_H-M_alt  'R  32'
_parent_space_group.IT_number                       155
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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


_space_group_magn.number_BNS  155.48
_space_group_magn.name_BNS  "R_I  32"
_space_group_magn.point_group_name  "321'"
_space_group_magn.point_group_number  "18.2.66"
_cell_length_a                 9.50600
_cell_length_b                 9.50600
_cell_length_c                 15.066
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 x-y,-y,-z+1/2,+1
5 y,x,-z+1/2,+1
6 -x,-x+y,-z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+1/3,+1
3 x+2/3,y+1/3,z+2/3,+1
4 x,y,z+1/2,-1
5 x+1/3,y+2/3,z+5/6,-1
6 x+2/3,y+1/3,z+1/6,-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 0.00000 0.00000 1
Fe1 Fe 0.55070 0.00000 0.00000 1
B1 B 0.00000 0.00000 0.25000 1
B2 B 0.44590 0.00000 0.25000 1
O1 O 0.85420 0.00000 0.25000 1
O2 O 0.59040 0.00000 0.25000 1
O3 O 0.02620 0.21490 0.09315 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 0.0 0.0 0.79(6) 0,0,mz
Fe1 0.1 0.2(1) 4.32(3) mx,2mx,mz

