#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:07
# Database entry: 1.113 NiSb2O6
# Cif-like file for the case 1.113


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                    'Ni Sb2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. of Magn. and Magn. Mat."
_citation_journal_volume        184
_citation_page_first            111
_citation_page_last             115
_citation_article_id            .
_citation_year                  1998
_citation_DOI                   10.1016/S0304-8853(97)01122-0

loop_
_citation_author_name
"H. Ehrenberg"
"G. Wltschek"
"J. Rodriguez-Carvajal"
"T. Vogt"




_atomic_positions_source_database_code_ICSD   80802
_atomic_positions_source_other               .

_transition_temperature     2.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1+ 4 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
moment Ni: 1.6(1)
;

_active_magnetic_irreps_details
;
1k magnetic structure
General direction for the 2-dim small irrep, which implies a extremely large symmetry break.
Similar compounds have been reported to have 2k-non-collinear spin arrangements of higher symmetry.
Spin direction is not symmetry protected. The collinearity relation between the two independent Ni moments is not symmetry-forced.
Only one irrep in the magnetic representation, i.e. the assignment of the irrep does not restrict the magnetic arrangement.
;

_parent_space_group.name_H-M_alt  'P  4_2/m  n  m'
_parent_space_group.IT_number                       136
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 9.28200
_cell_length_b                 4.64100
_cell_length_c                 18.43800
_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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,y,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
Ni1_1 Ni 0.00000 0.00000 0.00000 1
Ni1_2 Ni 0.25000 0.50000 0.25000 1
Sb1_1 Sb 0.00000 0.00000 0.16585 1
Sb1_2 Sb 0.25000 0.50000 0.41585 1
O1_1 O 0.15160 0.30320 0.00000 1
O1_2 O 0.09840 0.80320 0.25000 1
O2_1 O 0.15070 0.30140 0.16450 1
O2_2 O 0.84930 0.69860 0.16450 1
O2_3 O 0.09930 0.80140 0.41450 1
O2_4 O 0.40070 0.19860 0.41450 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
Ni1_1 1.1 1.1 0.0 mx,my,mz
Ni1_2 -1.1 -1.1 0.0 mx,my,mz

