##CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 20/02/2018 23:31:29


data_5yOhtAoR
_audit_creation_date            2018-02-20
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Physics: Conference Series"
_citation_journal_volume        145
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            012037
_citation_year                  2009
_citation_DOI                   10.1088/1742-6596/145/1/012037

loop_
_citation_author_name
"R.H. Colman"
"T. Fennell"
"C. Ritter"
"G. Lau"
"R.J. Cava"
"A.S. Wills"




_atomic_positions_source_database_code_ICSD  35675
_atomic_positions_source_other               .

_transition_temperature  34
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2+U3+  2  2  general  primary  10  .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure except magnetic sites taken from an icsd room temperature model
Lattice parameters and atomic positions of magnetic sites from the reference and the 2K experiment
Spin components only approximate, derived from the moduli and angles reported in the reference
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irrep active
Magnetic sites are splitted by the magnetic ordering
This structure is quantitatively different from the one reported in 1965 (see #1.203), but despite the statement on the contrary in the original reference, the active physically irreducible irrep of this model is the same as the one corresponding to the previous one of 1965 and decribed in #1.203
The irrep labels used here are those of ISOTROPY
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_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  14.82
_space_group_magn.name_BNS  "P_c  2_1/c"
_cell_length_a             20.2287
_cell_length_b             5.912301
_cell_length_c             9.45808
_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+1/2,-z+1/2,+1
3 -x,-y,-z,+1
4 x,-y+1/2,z+1/2,+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
Ni1_1 Ni 0.00000 0.00000 0.00000
Ni1_2 Ni  0.25000 0.00000 0.25000
Ni2_1 Ni 0.13702 0.25000 0.49561
Ni2_2 Ni  0.11298 0.75000 0.74561
Si1_1 Si 0.04714 0.25000 0.21355
Si1_2 Si  0.20286 0.75000 0.46355
O1_1 O 0.04664 0.25000 0.38470
O1_2 O  0.20336 0.75000 0.63470
O2_1 O 0.22257 0.25000 0.10858
O2_2 O  0.02743 0.75000 0.35858
O3_1 O 0.08156 0.03010 0.13719
O3_2 O  0.16845 0.96990 0.38719

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 1.82 0.00000 -0.90 mx,my,mz
Ni1_2 -1.82 0.00000 0.90 mx,my,mz
Ni2_1 -0.73 0.00000 1.95 mx,0,mz
Ni2_2 0.73 0.00000 -1.95 mx,0,mz


