#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:40
# Database entry: 1.93 HoFe3(BO3)4
# Cif-like file for the case 1.93


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                    'Ho 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     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA3 2 2 special primary 24 yes
mA2 1 1 . primary 7 yes
mA1 1 1 . secondary 7 no

_exptl_crystal_magnetic_properties_details
;
NPD
Considerable restrictions not forced by symmetry or by the primary irrep
Atomic positions from data at 2K
Below 5K a transition to a non-polar trigonal phase with moment reorientation takes place (entry 1.92).
The compound is reported to have induced ferroelectric polarization both along z and x (PHYSICAL REVIEW B 80, 104424 2009).
Only very approximate moment components could be extracted from the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure.
The z-component of the Fe2 moments correspond to the irrep mA2, while the  the magnetic ordering along x is in accordance with the irrep mA3 for a special irrep direction, with symmetry C_c2 (similar as in YFe3(BO3)4, entry 1.90). Both irreps act as primary order parameters breaking together the symmetry down to P_s1.
The very low magnetic symmetry of the model is consistent with the report of induced spontaneous polarization both on the plane xy and along z.
The mA2 irrep is the only active in the subsequent phase below 5K.
;

_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,b,c;0,0,0'


_space_group_magn.number_BNS  1.3
_space_group_magn.name_BNS  "P_S  1"
_space_group_magn.point_group_name  "11'"
_space_group_magn.point_group_number  "1.2.2"
_cell_length_a                 9.51430
_cell_length_b                 9.51430
_cell_length_c                 15.07870
_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

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
Ho1_1 Ho 0.33560 0.00000 0.16667 1
Ho1_2 Ho 0.00000 0.33560 0.33333 1
Ho1_3 Ho 0.66440 0.66440 0.00000 1
Fe1_1 Fe 0.88380 0.00000 0.16667 1
Fe1_2 Fe 0.00000 0.88380 0.33333 1
Fe1_3 Fe 0.11620 0.11620 0.00000 1
Fe2_1 Fe 0.78730 0.44960 0.17265 1
Fe2_2 Fe 0.55040 0.33770 0.33932 1
Fe2_3 Fe 0.66230 0.21270 0.50598 1
Fe2_4 Fe 0.44960 0.78730 0.82735 1
Fe2_5 Fe 0.33770 0.55040 0.16068 1
Fe2_6 Fe 0.21270 0.66230 0.99402 1
O1_1 O 0.92500 0.00000 0.41667 1
O1_2 O 0.00000 0.92500 0.08333 1
O1_3 O 0.07500 0.07500 0.25000 1
O2_1 O 0.41900 0.72200 0.06250 1
O2_2 O 0.27800 0.69700 0.22917 1
O2_3 O 0.30300 0.58100 0.39583 1
O2_4 O 0.72200 0.41900 0.93750 1
O2_5 O 0.69700 0.27800 0.27083 1
O2_6 O 0.58100 0.30300 0.10417 1
O3_1 O 0.87300 0.69400 0.41150 1
O3_2 O 0.30600 0.17900 0.57817 1
O3_3 O 0.82100 0.12700 0.74483 1
O3_4 O 0.69400 0.87300 0.58850 1
O3_5 O 0.17900 0.30600 0.92183 1
O3_6 O 0.12700 0.82100 0.75517 1
O4_1 O 0.85700 0.63900 0.09450 1
O4_2 O 0.36100 0.21800 0.26117 1
O4_3 O 0.78200 0.14300 0.42783 1
O4_4 O 0.63900 0.85700 0.90550 1
O4_5 O 0.21800 0.36100 0.23883 1
O4_6 O 0.14300 0.78200 0.07217 1
O5_1 O 0.47500 0.14400 0.42050 1
O5_2 O 0.85600 0.33100 0.58717 1
O5_3 O 0.66900 0.52500 0.75383 1
O5_4 O 0.14400 0.47500 0.57950 1
O5_5 O 0.33100 0.85600 0.91283 1
O5_6 O 0.52500 0.66900 0.74617 1
O6_1 O 0.18400 0.00000 0.41667 1
O6_2 O 0.00000 0.18400 0.08333 1
O6_3 O 0.81600 0.81600 0.25000 1
O7_1 O 0.47520 0.46400 0.40800 1
O7_2 O 0.53600 0.01120 0.57467 1
O7_3 O 0.98880 0.52480 0.74133 1
O7_4 O 0.46400 0.47520 0.59200 1
O7_5 O 0.01120 0.53600 0.92533 1
O7_6 O 0.52480 0.98880 0.75867 1
B1_1 B 0.32900 0.00000 0.41667 1
B1_2 B 0.00000 0.32900 0.08333 1
B1_3 B 0.67100 0.67100 0.25000 1
B2_1 B 0.54900 0.87740 0.07450 1
B2_2 B 0.12260 0.67160 0.24117 1
B2_3 B 0.32840 0.45100 0.40783 1
B2_4 B 0.87740 0.54900 0.92550 1
B2_5 B 0.67160 0.12260 0.25883 1
B2_6 B 0.45100 0.32840 0.09217 1
B3_1 B 0.77900 0.00000 0.41667 1
B3_2 B 0.00000 0.77900 0.08333 1
B3_3 B 0.22100 0.22100 0.25000 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
Ho1_1 4.7 0.0 0.0 mx,my,mz
Ho1_2 -4.7 0.0 0.0 mx,my,mz
Ho1_3 -4.7 0.0 0.0 mx,my,mz
Fe1_1 -4.2 0.0 0.0 mx,my,mz
Fe1_2 4.2 0.0 0.0 mx,my,mz
Fe1_3 4.2 0.0 0.0 mx,my,mz
Fe2_1 -4.2 0.0 -2.3 mx,my,mz
Fe2_2 4.2 0.0 2.3 mx,my,mz
Fe2_3 -4.2 0.0 -2.3 mx,my,mz
Fe2_4 -4.2 0.0 -2.3 mx,my,mz
Fe2_5 -4.2 0.0 -2.3 mx,my,mz
Fe2_6 4.2 0.0 2.3 mx,my,mz

