#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/12/2019

data_5yOhtAoR
_audit_creation_date            2019-06-12
_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                    "In1 Ni2 O6 Sb1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chemistry of Materials"
_citation_journal_volume        25
_citation_page_first            935
_citation_page_last             945
_citation_article_id            ?
_citation_year                  2013
_citation_DOI                   10.1021/cm304095s

loop_
_citation_author_name
"S.A. Ivanov"
"R. Mathieu"
"P. Nordblad"
"R. Tellgren"
"C. Ritter"
"E. Politova"
"G. Kaleva"
"A. Mosunov"
"S. Stefanovich"
"M. Weil"




_atomic_positions_source_database_code_ICSD  237877
_atomic_positions_source_other               .

_transition_temperature     76
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGP1GP1 2 1 . primary 11 .

_exptl_crystal_magnetic_properties_details
;
NPD
The global origin of the modulation phases is not fixed by the MSSG and one modulation phase is chosen arbitrarily.
A completely different model with cycloidal modulations, the spin rotating on the plane yz, instead of on the plane xz could equally fit the data.
It seems that the phase shift between the modulations of Ni1 and Ni2 did not influence much the fit, and the antiphase relation between the modulations of Ni1 and Ni2 was assumed.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
the wave vector has no symmetry, and there is only a single possible trivial irrep
;

_parent_space_group.name_H-M_alt  "R 3"
_parent_space_group.IT_number             146
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.0 0.029 0.0


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "P11'(\a\b\g)0s"
_space_group.magn_point_group_name  "11'"
_space_group.magn_point_group_number  1.2.2
_cell_length_a                 5.2101(3)
_cell_length_b                 5.2101(3)
_cell_length_c                 14.0065(5)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              120

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+2/3,x2+1/3,x3+1/3,x4,+1
3 x1+1/3,x2+2/3,x3+2/3,x4,+1
4 x1,x2,x3,x4+1/2,-1
5 x1+2/3,x2+1/3,x3+1/3,x4+1/2,-1
6 x1+1/3,x2+2/3,x3+2/3,x4+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
Ni1 Ni 0 0 -0.0201(6) 1
In1 In 0 0 0.1864(6) 1
Ni2 Ni 0 0 0.4753(5) 1
Sb1 Sb 0 0 0.6787(5) 1
O1 O 0.3238(8) 0.0152(7) 0.0770(6) 1
O2 O -0.0152(7) 0.3086(11) 0.0770(6) 1
O3 O -0.3086(11) -0.3238(8) 0.0770(6) 1
O4 O 0.3471(9) 0.3861(8) 0.25 1
O5 O -0.3861(8) -0.0390(12) 0.25 1
O6 O 0.0390(12) -0.3471(9) 0.25 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 0 0 0 0,0,0
Ni2 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Ni1 x 1 0 1.89(5) mxc1 mxs1
Ni1 y 1 0 0 myc1 mysi
Ni1 z 1 -1.89 0 mzc1 mzs1
Ni2 x 1 0 -1.89 mxc1 mxs1
Ni2 y 1 0 0 myc1 mysi
Ni2 z 1 1.89 0 mzc1 mzs1


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
? ? ? ? ?

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
? ? ? ? ?


