#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:05:33
# Database entry: 1.7 NdFe3B4O12
# Cif-like file for the case 1.7


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                    'Nd Fe3 B4 O1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094429
_citation_year                  2010
_citation_DOI                   10.1103/physrevb.81.094429

loop_
_citation_author_name
"M. Janoschek"
"P. Fischer"
"J. Schefer"
"B. Roessli"
"V. Pomjakushin"
"M. Meven"
"V. Petricek"
"G. Petrakovskii"
"L. Bezmaternikh"



_atomic_positions_source_database_code_ICSD   83507
_atomic_positions_source_other               .

_transition_temperature     30
_experiment_temperature     20

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT3 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
only Nd and Fe atoms considered
If insulator, it would be multiferroic (not mentioned in the reference)
;

_active_magnetic_irreps_details
;
1k magnetic structure
A secondary 1-dim irrep mT1 (1 basis function) is symmetry-allowed, but not present.
;

_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/3+2b/3-2c/3,a,-2a/3-4b/3+c/3;0,0,0'


_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c  2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 9.5780
_cell_length_b                 9.5780
_cell_length_c                 15.2100
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd1 Nd 0.00000 0.00000 0.00000 1
Fe1 Fe 0.33333 0.21777 0.33333 1
Fe2 Fe 0.55110 0.00000 0.00000 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
Nd1 0.5 0.0 0.0 mx,0,0
Fe1 3.8 0.0 0.0 mx,my,mz
Fe2 3.8 0.0 0.0 mx,0,0

