#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:38
# Database entry: 1.26 CsFe2Se3
# Cif-like file for the case 1.26


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                    'Cs Fe2 Se3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        85
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214436
_citation_year                  2012
_citation_DOI                   10.1103/physrevb.85.214436

loop_
_citation_author_name
"F. Du"
"K. Ohgushi"
"Y. Nambu"
"T. Kawakami"
"M. Avdeev"
"Y. Hirata"
"Y. Watanabe"
"T.J. Sato"
"Y. Ueda"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     175
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mS2+ 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'C  m  c  m'
_parent_space_group.IT_number                       63
_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  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a+1/4b,c,1/2a-1/2b;0,0,0'


_space_group_magn.number_BNS  14.82
_space_group_magn.name_BNS  "P_c  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 19.66800
_cell_length_b                 23.65600
_cell_length_c                 5.67300
_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+1/4,-y+3/4,z+1/2,+1
3 -x,-y,-z,+1
4 x+1/4,y+3/4,-z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+3/4,y+3/4,z,+1
3 x+1/2,y+1/2,z,+1
4 x+1/4,y+1/4,z,+1
5 x+3/4,y+1/4,z,-1
6 x+1/4,y+3/4,z,-1
7 x+1/2,y,z,-1
8 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
Cs1 Cs 0.25000 0.08090 0.25000 1
Fe1 Fe 0.18005 0.25000 0.00000 1
Se1 Se 0.00000 0.06115 0.25000 1
Se2_1 Se 0.11360 0.19410 0.25000 1
Se2_2 Se -0.11360 0.19410 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
Fe1 0.0 0.0 -1.77 mx,my,mz

