#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:03:58
# Database entry: 1.0.4 CsNiCl3
# Cif-like file for the case 1.0.4


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                    'Cs Ni Cl3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        7
_citation_page_first            2024
_citation_page_last             2027
_citation_article_id            .
_citation_year                  1973
_citation_DOI                   10.1103/physrevb.7.2024

loop_
_citation_author_name
"W.B. Yelon"
"D.E. Cox"





_atomic_positions_source_database_code_ICSD   59371
_atomic_positions_source_other               .

_transition_temperature     4.85
_experiment_temperature     4.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3(k1) 2 1 . primary ? ?
mK5(k1) 4 2 special primary ? ?
mGM4+(k2) 1 1 . secondary ? ?

_exptl_crystal_magnetic_properties_details
;
other secondary magnetic irreps allowed and not present: mK4, mK6, mGM6+
;

_active_magnetic_irreps_details
;
1k magnetic structure
;

_parent_space_group.name_H-M_alt  'P  6_3/m  m  c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a+2b,-3a,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,1/4'


_space_group_magn.number_BNS  20.34
_space_group_magn.name_BNS  "C  22'2_1'"
_space_group_magn.point_group_name  "2'2'2"
_space_group_magn.point_group_number  "6.3.19"
_cell_length_a                 12.4205
_cell_length_b                 21.5130
_cell_length_c                 5.9440
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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
3 -x,y,-z,-1
4 -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+1/2,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
Cs1_1 Cs 0.66667 0.00000 0.25000 1
Cs1_2 Cs 0.66667 0.33333 0.25000 1
Ni1_1 Ni 0.00000 0.00000 0.50000 1
Ni1_2 Ni 0.00000 0.33333 0.50000 1
Ni1_3 Ni 0.00000 0.66667 0.50000 1
Cl1_1 Cl 0.15346 0.00000 0.25000 1
Cl1_2 Cl -0.07672 0.07673 0.25000 1
Cl1_3 Cl 0.65346 0.16667 0.25000 1
Cl1_4 Cl 0.42327 0.24340 0.25000 1
Cl1_5 Cl 0.42327 0.08994 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
Ni1_1 0.0 0.0 -0.6 mx,0,mz
Ni1_2 0.2 0.0 0.35 mx,0,mz
Ni1_3 -0.2 0.0 0.35 mx,0,mz

