#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:14
# Database entry: 1.167 NiS2
# Cif-like file for the case 1.167


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 S2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        93
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            024409
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.024409

loop_
_citation_author_name
"S. Yano"
"D. Louca"
"J. Yang"
"U. Chatterjee"
"D.E. Bugaris"
"D.Y. Chung"
"L. Peng"
"M. Grayson"
"M.G. Kanatzidis"




_atomic_positions_source_database_code_ICSD   76684
_atomic_positions_source_other               .

_transition_temperature     39
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1+R3+ 4 4 general primary 8 .
mR2+R2+ 4 4 general secondary 4 no

_exptl_crystal_magnetic_properties_details
;
NPD
This phase appears at lower temperature, superposed or coexisting with a first k=0 magnetic phase (see entry #0.150) appearing at 39K.
The graphical representation of the structure in the article does not match with the values listed in a Table of the article. The Table has been taken as correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
4-dim physically irreducible irrep. Two MSGs are possible for this irrep. The model has the lowest one corresponding to a general direction of the order parameter within the irrep space.
The active irrep comprehends 8 basis spin functions. The refinement has been arbitrarily constrained to some particular basis function obtained with SARAH. More general models including the 8 degrees of freedom twithin this irrep have apparently not been explored.
A secondary irrep is allowed by the resulting MSG and increases the degrees of freedom from 8 to 12. It is not present in the model.
;

_parent_space_group.name_H-M_alt  'P  a  -3'
_parent_space_group.IT_number                       205
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a-1/2c,-1/2a+1/2b,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                 11.37400
_cell_length_b                 11.37400
_cell_length_c                 11.37400
_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

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+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x+1/2,y+1/2,z+1/2,-1
6 x+1/2,y,z,-1
7 x,y+1/2,z,-1
8 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
Ni1_1 Ni 0.00000 0.00000 0.00000 1
Ni1_2 Ni 0.25000 0.00000 0.25000 1
Ni1_3 Ni 0.00000 0.25000 0.25000 1
Ni1_4 Ni 0.25000 0.25000 0.00000 1
S1_1 S 0.19650 0.19650 0.19650 1
S1_2 S 0.05350 0.80350 0.44650 1
S1_3 S 0.80350 0.44650 0.05350 1
S1_4 S 0.44650 0.05350 0.80350 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 -0.895 0.895 0.0 mx,my,mz
Ni1_2 0.517 -0.138 0.378 mx,my,mz
Ni1_3 -0.138 -0.517 -0.378 mx,my,mz
Ni1_4 -0.517 0.517 -1.033 mx,my,mz

