#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:47:32
# Database entry: 0.5 Cr2S3
# Cif-like file for the case 0.5


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                    'Cr2 S3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Physique"
_citation_journal_volume        29
_citation_page_first            813
_citation_page_last             ?
_citation_article_id            .
_citation_year                  1968
_citation_DOI                   10.1051/jphys:01968002908-9081300

loop_
_citation_author_name
"E. Bertaut"
"J. Cohen"
"B. Lambert-Andron"
"P. Mollard"






_atomic_positions_source_database_code_ICSD   626604
_atomic_positions_source_other               .

_transition_temperature     122
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+mGM3+ 2 2 general primary ? ?
mGM1+ 1 1 . secondary ? yes

_exptl_crystal_magnetic_properties_details
;
NPD
parent structure is pseudpsymmetric for R-3m, but the three Cr sites remain different in this high symmetry.
the model equals moments of independent sites
;

_active_magnetic_irreps_details
;
1k magnetic structure
;

_parent_space_group.name_H-M_alt  'R  -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  2.4
_space_group_magn.name_BNS  "P  -1"
_space_group_magn.point_group_name  "-1"
_space_group_magn.point_group_number  "2.1.3"
_cell_length_a                 5.9400
_cell_length_b                 5.9400
_cell_length_c                 16.7000
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

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+2/3,y+1/3,z+1/3,+1
3 x+1/3,y+2/3,z+2/3,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0.00000 0.00000 0.00000 1
Cr2 Cr 0.00000 0.00000 0.50000 1
Cr3 Cr 0.00000 0.00000 0.33000 1
S1 S 0.33300 0.00000 0.25100 1
S2 S 0.00000 0.33300 0.25100 1
S3 S 0.66700 0.66700 0.25100 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
Cr1 -1.05 0.0 0.58 mx,my,mz
Cr2 -1.05 0.0 0.58 mx,my,mz
Cr3 1.05 0.0 -0.58 mx,my,mz

