#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:09:33
# Database entry: 1.52 CaFe2As2
# Cif-like file for the case 1.52


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                    'Ca Fe2 As2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        78
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            100506(R)
_citation_year                  2008
_citation_DOI                   10.1103/physrevb.78.100506

loop_
_citation_author_name
"A.I. Goldman"
"D.N. Argyriou"
"B. Ouladdiaf"
"T. Chatterji"
"A. Kreyssig"
"S. Nandi"
"N. Ni"
"S.L. Bud'ko"
"P.C. Canfield"
"R.J. McQueeney"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     173
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+ 2 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
The magnetic transition induces a break of the symmetry for the nuclear positions to the space group Fmmm (root space group of the magnetic group in the OG setting), which is strong enough to be observed. It has been interpreted as a additional concomitant structural phase transition.
;

_active_magnetic_irreps_details
;
1k magnetic structure(
k-maximal magnetic symmetry  (6 possible)
;

_parent_space_group.name_H-M_alt  'I  4/m  m  m'
_parent_space_group.IT_number                       139
_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  'c,a-b,a+b;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A  m  c  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 11.664(6)
_cell_length_b                 5.506(2)
_cell_length_c                 5.450(2)
_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,-y,-z,+1
3 -x+1/2,y,-z+1/2,+1
4 -x+1/2,-y,z+1/2,+1
5 -x,-y,-z,+1
6 -x,y,z,+1
7 x+1/2,-y,z+1/2,+1
8 x+1/2,y,-z+1/2,+1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca 0.00000 0.00000 0.00000 1
Fe Fe 0.25000 0.25000 0.25000 1
As As 0.3664(5) 0.00000 0.00000 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
Fe 0.0 -0.80(5) 0.0 0,my,0

