#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:23
# Database entry: 1.170 Tm5Ni2In4
# Cif-like file for the case 1.170


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                    'Tm5 Ni2 In4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Alloys and Compounds"
_citation_journal_volume        617
_citation_page_first            149
_citation_page_last             153
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jallcom.2014.07.190

loop_
_citation_author_name
"A. Szytula"
"S. Baran"
"D. Kaczorowski"
"W. Sikora"
"A. Hoser"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     4.1
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 2 2 general primary 20 .

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions from a measurement at 5.9K in the paramagnetic phase
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep active. An uncommon case where the structure reported has the lowest symmetry allowed by the irrep, with the order parameter having a general direction within the irrep space.
The relations between some of the spins constraining the model are not forced by the MSG or the active irrep.
The spin constraints introduced in the model comply in fact with a higher symmetry which corresponds to a monoclinic epikernel (C_a2/m) of the irrep mT1, except for the Tm1_2 spin, which this symmetry would force to be zero.
;

_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 [0 1/2 1/2]

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


_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a  m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 17.6334
_cell_length_b                 15.6054
_cell_length_c                 7.0778
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 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,y+1/2,z+1/2,+1
3 x,y,z+1/2,-1
4 x,y+1/2,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
Tm1_1 Tm 0.00000 0.00000 0.00000 1
Tm1_2 Tm 0.50000 0.25000 0.00000 1
Tm2_1 Tm 0.22080 0.12430 0.00000 1
Tm2_2 Tm 0.77920 0.87570 0.00000 1
Tm2_3 Tm 0.27920 0.37430 0.00000 1
Tm2_4 Tm 0.72080 0.12570 0.00000 1
Tm3_1 Tm 0.41510 0.06060 0.00000 1
Tm3_2 Tm 0.58490 0.93940 0.00000 1
Tm3_3 Tm 0.08490 0.31060 0.00000 1
Tm3_4 Tm 0.91510 0.18940 0.00000 1
Ni1_1 Ni 0.30400 0.01460 0.25000 1
Ni1_2 Ni 0.69600 0.98540 0.25000 1
Ni1_3 Ni 0.19600 0.26460 0.25000 1
Ni1_4 Ni 0.80400 0.23540 0.25000 1
In1_1 In 0.57290 0.10130 0.25000 1
In1_2 In 0.42710 0.89870 0.25000 1
In1_3 In 0.92710 0.35130 0.25000 1
In1_4 In 0.07290 0.14870 0.25000 1
In2_1 In 0.84770 0.03340 0.25000 1
In2_2 In 0.15230 0.96660 0.25000 1
In2_3 In 0.65230 0.28340 0.25000 1
In2_4 In 0.34770 0.21660 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
Tm1_1 3.0(8) 6.7(4) 0.0 mx,my,0
Tm1_2 3. 6.7 0.0 mx,my,0
Tm2_1 6.7(5) 3.4(5) 0.0 mx,my,0
Tm2_2 -6.7 -3.4 0.0 mx,my,0
Tm2_3 -2.8(4) 1.6(4) 0.0 mx,my,0
Tm2_4 -2.8 1.6 0.0 mx,my,0
Tm3_1 -1.2(4) 2.8(4) 0.0 mx,my,0
Tm3_2 1.2 -2.8 0.0 mx,my,0
Tm3_3 -1.5(5) -5.8(5) 0.0 mx,my,0
Tm3_4 -1.5 -5.8 0.0 mx,my,0

