#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:57
# Database entry: 1.100 Cu2MnSnS4
# Cif-like file for the case 1.100


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                    'Cu2 Mn Sn S4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        56
_citation_page_first            5424
_citation_page_last             5431
_citation_article_id            .
_citation_year                  1997
_citation_DOI                   10.1103/PhysRevB.56.5424

loop_
_citation_author_name
"T. Fries"
"Y. Shapira"
"F. Palacio"
"M.C. Moron"
"G.J. McIntyre"
"R. Kershaw"
"A. Wold"
"E.J. McNiff"




_atomic_positions_source_database_code_ICSD   56601
_atomic_positions_source_other               .

_transition_temperature     8.8
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN2 4 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure from experiment at 15.2K
Modulus moment 4.28(4)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
Magnetic ordering breaks into polar symmetry. Possible induced ferroelectricity/multiferroic (but semiconductor).
;

_parent_space_group.name_H-M_alt  'I  -42m'
_parent_space_group.IT_number                       121
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

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


_space_group_magn.number_BNS  5.16
_space_group_magn.name_BNS  "C_c  2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 11.02800
_cell_length_b                 5.51400
_cell_length_c                 21.57800
_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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+1/2,z+3/4,+1
3 x+1/2,y,z+1/2,+1
4 x+3/4,y+1/2,z+1/4,+1
5 x+1/2,y,z,-1
6 x+3/4,y+1/2,z+3/4,-1
7 x,y,z+1/2,-1
8 x+1/4,y+1/2,z+1/4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.00000 0.50000 0.12500 1
Mn1 Mn 0.00000 0.00000 0.00000 1
Sn1 Sn 0.00000 0.00000 0.25000 1
S1_1 S 0.12603 0.25206 0.06648 1
S1_2 S 0.87397 0.74794 0.06648 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
Mn1 1.18 0.0 4.11 mx,0,mz

