#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/06/2022 20:17:45
# from files submitted by Victoria Li and David Brooks

data_5yOhtAoR
_audit_creation_date            2022-10-06
_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                    "Pr Fe2 Al8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        29
_citation_page_first            .
_citation_page_last             .
_citation_article_id            345801
_citation_year                  2017
_citation_DOI                   10.1088/1361-648X/aa7b98

loop_
_citation_author_name
"H. Nair"
"M. Ogunbunmi"
"C. Kumar"
"D. Adroja"
"P. Manuel"
"D. Fortes"
"J. Taylor"
"A. Strydom"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   259673
_atomic_positions_source_other                .

_transition_temperature     4.5
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1 2 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional Structure from a room temperature determination
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_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  'a,-c,b;0,0,0'

_space_group_magn.number_BNS  12.64
_space_group_magn.name_BNS  "C_a 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 25.02020
_cell_length_b                 14.43830
_cell_length_c                 8.08220
_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,-y,-z,+1 
4 x,y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+1/2,+1 
3 x,y,z+1/2,-1 
4 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
Pr1_1 Pr 0.17215 0.31793 0.00000 1
Pr1_2 Pr 0.07785 0.81793 0.00000 1
Fe1_1 Fe 0.07548 0.09235 0.00000 1
Fe1_2 Fe 0.17452 0.59235 0.00000 1
Fe2_1 Fe 0.01809 0.40434 0.00000 1
Fe2_2 Fe 0.23191 0.90434 0.00000 1
Al1_1 Al 0.00000 0.50000 0.25000 1
Al1_2 Al 0.25000 0.00000 0.25000 1
Al2_1 Al 0.00000 0.00000 0.00000 1
Al2_2 Al 0.25000 0.50000 0.00000 1
Al3_1 Al 0.01484 0.13355 0.25000 1
Al3_2 Al 0.23516 0.63355 0.25000 1
Al4_1 Al 0.08080 0.37610 0.25000 1
Al4_2 Al 0.16920 0.87610 0.25000 1
Al5_1 Al 0.11839 0.17102 0.25000 1
Al5_2 Al 0.13161 0.67102 0.25000 1
Al6_1 Al 0.16630 0.49029 0.25000 1
Al6_2 Al 0.08370 0.99029 0.25000 1
Al7_1 Al 0.22994 0.18346 0.25000 1
Al7_2 Al 0.02006 0.68346 0.25000 1
Al8_1 Al 0.16737 0.03719 0.00000 1
Al8_2 Al 0.08263 0.53719 0.00000 1
Al9_1 Al 0.04577 0.25152 0.00000 1
Al9_2 Al 0.20423 0.75152 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Pr1_1 0.0 0.0 -2.5 0,0,mz 2.5 ? ?
Pr1_2 0.0 0.0 -2.5 0,0,mz 2.5 ? ?

