#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:15
# Database entry: 1.18 MnS2
# Cif-like file for the case 1.18


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                    'Mn S2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "JOURNAL OF APPLIED PHYSICS"
_citation_journal_volume        29
_citation_page_first            391
_citation_page_last             ?
_citation_article_id            .
_citation_year                  1958
_citation_DOI                   10.1063/1.1723149

loop_
_citation_author_name
"L.M. Corliss"
"N. Elliott"
"J.M. Hastings"





_atomic_positions_source_database_code_ICSD   36545
_atomic_positions_source_other               .

_transition_temperature     48.2
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2 6 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
arbitrary spin scale
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry (4 possible)
;

_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 [0 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,b,-a;0,1/8,0'


_space_group_magn.number_BNS  29.105
_space_group_magn.name_BNS  "P_b  c  a  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 6.08300
_cell_length_b                 12.16600
_cell_length_c                 6.08300
_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+1/2,-y+1/4,-z,+1
3 x+1/2,y,-z+1/2,+1
4 x,-y+1/4,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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn 0.00000 0.00000 0.00000 1
S1_1 S 0.40078 0.20039 0.40078 1
S1_2 S 0.09922 0.79800 0.90078 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
Mn 0.0 0.5 0.0 mx,my,mz

