#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 14/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-14
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        88
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104414
_citation_year                  2013
_citation_DOI                   10.1103/PhysRevB.88.104414

loop_
_citation_author_name
"P. Manuel"
"L.C. Chapon"
"G. Trimarchi"
"I.S. Todorov"
"D.Y. Chung"
"B. Ouladdiaf"
"M.J. Gutmann"
"A.J. Freeman"
"M.G. Kanatzidis"



_atomic_positions_source_database_code_ICSD  169100
_atomic_positions_source_other               .

_transition_temperature  90
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1  1  .  primary  4  .

_exptl_crystal_magnetic_properties_details
;
NSD
Unit cell from a measurement at 150K. Fe positions from the measurement at 1.5K.
Remaining atomic positions retrieved from another study of a similar compound with composition CaCr0.84Fe3.16As3 at 10K.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  62.443
_space_group_magn.name_BNS  "P n' m a"
_cell_length_a             12.16
_cell_length_b             3.766
_cell_length_c             11.80
_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+1/2,-z+1/2,+1
3 x,-y+1/2,z,+1
4 x+1/2,y,-z+1/2,+1
5 -x,y+1/2,-z,-1
6 -x+1/2,-y,z+1/2,-1
7 -x,-y,-z,-1
8 -x+1/2,y+1/2,z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Fe1 Fe 0.02150 0.25000 0.31410 0.144(6)
Cr1 Cr 0.02150 0.25000 0.31410 0.856(6)
Fe2 Fe 0.06610 0.25000 0.53830 1.
Fe3 Fe 0.30510 0.25000 0.12210 1.
Fe4 Fe 0.31550 0.25000 0.72310 1.
Ca1 Ca 0.33817 0.25000 0.43050 1.
As1 As 0.36728 0.25000 0.92156 1.
As2 As 0.11435 0.25000 0.73819 1.
As3 As 0.10028 0.25000 0.11972 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
_atom_site_moment.magnitude
Fe1 0.00000 -0.48(6) 0.00000 0,my,0  0.48(6)
Fe2 0.00000 0.46(5) 0.00000 0,my,0   0.46(5)
Fe3 0.00000 1.71(5) 0.00000 0,my,0   1.71(5)
Fe4 0.00000 1.58(5) 0.00000 0,my,0   1.58(5)



