#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:31
# Database entry: 1.90 YFe3(BO3)4
# Cif-like file for the case 1.90


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                    'Y 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        20
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            365209
_citation_year                  2008
_citation_DOI                   10.1088/0953-8984/20/36/365209

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     37
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA3 2 2 special primary 12 yes
mA1 1 1 . secondary 5 no

_exptl_crystal_magnetic_properties_details
;
NPD
Collinear model with considerable restrictions not forced by symmetry.
If insulator or semiconductor, a magnetically induced ferroelectricity along the x axis (or symmetry equivalent) should be expected.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Experiment cannot determine the direction of the moments on the plane xy.
Moments direction has been chosen so that maximal symmetry compatible with the reported collinear model is preserved.
A secondary irrep is allowed, but not present.
The primary irrep has 12 basis modes, but the model is reduced to a single parameter.
;

_parent_space_group.name_H-M_alt  'P  3_121'
_parent_space_group.IT_number                       152
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+2b,-a,c;0,0,1/6'


_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                 9.51720
_cell_length_b                 9.51720
_cell_length_c                 15.09060
_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 x-y,-y,-z+1/3,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 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
Y1_1 Y 0.33460 0.00000 0.16667 1
Y1_2 Y 0.00000 0.33460 0.33333 1
Fe1_1 Fe 0.88520 0.00000 0.16667 1
Fe1_2 Fe 0.00000 0.88520 0.33333 1
Fe2_1 Fe 0.78860 0.45180 0.17235 1
Fe2_2 Fe 0.54820 0.33680 0.33902 1
Fe2_3 Fe 0.66320 0.21140 0.50568 1
O1_1 O 0.92050 0.00000 0.41667 1
O1_2 O 0.00000 0.92050 0.08333 1
O2_1 O 0.41340 0.71560 0.06205 1
O2_2 O 0.28440 0.69780 0.22872 1
O2_3 O 0.30220 0.58660 0.39538 1
O3_1 O 0.87560 0.69710 0.41150 1
O3_2 O 0.30290 0.17850 0.57817 1
O3_3 O 0.82150 0.12440 0.74483 1
O4_1 O 0.85530 0.64010 0.09350 1
O4_2 O 0.35990 0.21520 0.26017 1
O4_3 O 0.78480 0.14470 0.42683 1
O5_1 O 0.47840 0.15000 0.42150 1
O5_2 O 0.85000 0.32840 0.58817 1
O5_3 O 0.67160 0.52160 0.75483 1
O6_1 O 0.18800 0.00000 0.41667 1
O6_2 O 0.00000 0.18800 0.08333 1
O7_1 O 0.47740 0.46690 0.40655 1
O7_2 O 0.53310 0.01050 0.57322 1
O7_3 O 0.98950 0.52260 0.73988 1
B1_1 B 0.33300 0.00000 0.41667 1
B1_2 B 0.00000 0.33300 0.08333 1
B2_1 B 0.55280 0.87580 0.07545 1
B2_2 B 0.12420 0.67700 0.24212 1
B2_3 B 0.32300 0.44720 0.40878 1
B3_1 B 0.78000 0.00000 0.41667 1
B3_2 B 0.00000 0.78000 0.08333 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
Y1_1 0.0 0.0 0.0 mx,0,0
Y1_2 0.0 0.0 0.0 mx,my,mz
Fe1_1 -3.95(5) 0.0 0.0 mx,0,0
Fe1_2 3.95 0.0 0.0 mx,my,mz
Fe2_1 -3.95 0.0 0.0 mx,my,mz
Fe2_2 3.95 0.0 0.0 mx,my,mz
Fe2_3 -3.95 0.0 0.0 mx,my,mz

