#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:16:14
# Database entry: 1.153 Mn3GaC
# Cif-like file for the case 1.153


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                    'Mn3 Ga C'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Solid State Communications"
_citation_journal_volume        8
_citation_page_first            91
_citation_page_last             99
_citation_article_id            .
_citation_year                  1970
_citation_DOI                   10.1016/0038-1098(70)90579-X

loop_
_citation_author_name
"D. Fruchart"
"E. Bertaut"
"F. Sayetat"
"M.N. Eddine"
"R. Fruchart"
"J. Senateur"




_atomic_positions_source_database_code_ICSD   23586
_atomic_positions_source_other               .

_transition_temperature     164
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR4+ 3 3 special primary 1 .
mR2+ 1 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Above 164K and below 248K the system is ferromagnetic
Mn1 moment modulus: 1.8(1)
;

_active_magnetic_irreps_details
;
1k magnetic structure
3-dim irrep active as primary
secondary 1-dim irrep is also present with a specific relative amplitude with respect to the primary one to produce the collinear arrangement.
The (mx,0,0) component of the Mn1 site corresponds to irrep mR2+ and the (0,mz,mz) component describes the mR4+ mode.
Moment components listed with non-significant decimals to give the reported moment modulus
;

_parent_space_group.name_H-M_alt  'P  m  -3m'
_parent_space_group.IT_number                       221
_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 1/2]

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


_space_group_magn.number_BNS  167.108
_space_group_magn.name_BNS  "R_I  -3c"
_space_group_magn.point_group_name  "-3m1'"
_space_group_magn.point_group_number  "20.2.72"
_cell_length_a                 7.79200
_cell_length_b                 7.79200
_cell_length_c                 7.79200
_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 y,z,x,+1
3 z,x,y,+1
4 -z+1/2,-y+1/2,-x+1/2,+1
5 -y+1/2,-x+1/2,-z+1/2,+1
6 -x+1/2,-z+1/2,-y+1/2,+1
7 -x,-y,-z,+1
8 -y,-z,-x,+1
9 -z,-x,-y,+1
10 z+1/2,y+1/2,x+1/2,+1
11 y+1/2,x+1/2,z+1/2,+1
12 x+1/2,z+1/2,y+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+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y+1/2,z,-1
6 x,y,z+1/2,-1
7 x+1/2,y+1/2,z+1/2,-1
8 x+1/2,y,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
Ga1 Ga 0.00000 0.00000 0.00000 1
Mn1 Mn 0.00000 0.25000 0.25000 1
C1 C 0.25000 0.25000 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
Mn1 1.05 1.05 1.05 mx,mz,mz

