#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:19
# Database entry: 1.86 GeV4S8
# Cif-like file for the case 1.86


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                    'Ge V4 S8'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        18
_citation_page_first            2174
_citation_page_last             2180
_citation_article_id            .
_citation_year                  2006
_citation_DOI                   10.1021/cm052809m

loop_
_citation_author_name
"H. Muller"
"W. Kockelmann"
"D. Johrendt"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     13
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM2 12 1 special primary 7 .

_exptl_crystal_magnetic_properties_details
;
NPD
The structure has been reported having as magnetic space group P_bmn2_1 (BNS notation) , but the figure and moments in the article are inconsistent with this symmetry. Probably there has been some confusion between the BNS and OG notations, and it was meant the group P_2bm'n2_1' (OG notation), which is the label of the magnetic space group P_ana2_1 (BNS) in OG notation, which is the one that actually describes the symmetry of the configuration shown in the article.
According to the magnetic symmetry of the phase, the effective space group for the atomic positions is Pmn21, and the structure is being described in a standard setting for this space group, except for the doubling of the b parameter.
A structural transition to a Imm2 phase has been reported to take place at 30K, prior to the magnetic ordering (PHYSICAL REVIEW B 77, 212102 2008).
The magnetic ordering has been assumed to keep the structural symmetry, but the structure reported has a significant Pmn21 distortion, and deviates significantly from Imm2 symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
All possible k-maximal magnetic symmetries are polar along the z-axis, i.e. any magnetic ordering for this propagation vector is necessarily polar.
The basis modes involved of the active irrep mSM2 include both those of k and -k.
;

_parent_space_group.name_H-M_alt  'F  -43m'
_parent_space_group.IT_number                       216
_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 0]

_parent_space_group.child_transform_Pp_abc  '-1/2a+1/2b,a+b,-c;5/8,1/8,1/2'
_space_group_magn.transform_BNS_Pp_abc  'b,a,-c;3/4,0,1/2'


_space_group_magn.number_BNS  33.149
_space_group_magn.name_BNS  "P_a  n  a  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 6.8362(2)
_cell_length_b                 13.587(1)
_cell_length_c                 9.6384(4)
_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,z+1/2,+1
3 x+1/2,-y+1/2,z+1/2,+1
4 -x,y+1/2,z,+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
V1_1 V 0.2878(9) 0.1243(6) 0.1047(9) 1
V1_2 V 0.00000 0.9724(7) 0.3841(4) 1
V1_3 V 0.00000 0.7738(7) 0.3888(6) 1
Ge1 Ge 0.00000 0.3756(8) 0.9968(6) 1
S1_1 S 0.0000 0.0042(5) 0.6313(1) 1
S1_2 S 0.0000 0.2454(4) 0.6323(4) 1
S1_3 S 0.2366(3) 0.1316(5) 0.8712(3) 1
S2_1 S 0.0000 0.0143(1) 0.1288(8) 1
S2_2 S 0.0000 0.2405(3) 0.1339(5) 1
S2_3 S 0.2703(1) 0.8760(9) 0.8675(3) 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
V1_1 0.0 0.0 0.697(5) mx,my,mz
V1_2 0.0 0.0 0.128(6) 0,my,mz
V1_3 0.0 0.0 0.128(6) 0,my,mz

