##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
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data_I
_audit_creation_method     'SHELXL-2017/1'
_journal_date_recd_electronic     2023-09-11
_journal_date_accepted     2023-10-04
_journal_name_full     'IUCrData'
_journal_year     2023
_journal_volume     8
_journal_issue     10
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HI
_journal_paper_doi     10.1107/S2414314623008702
_journal_coeditor_code     HB4450
_publ_contact_author_name     'Changzeng Fan'
_publ_contact_author_address
;
State Key Laboratory of Metastable Materials Science and Technology
Yanshan University
Qinhuangdao 066004
People's Republic of China
;
_publ_contact_author_email     'chzfan@ysu.edu.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Al~0.88~Cu~0.94~Fe~0.18~
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Liu, Yibo' .
;
State Key Laboratory of Metastable Materials Science and Technology
Yanshan University
Qinhuangdao 066004
People's Republic of China
;
    'Liu, Huizi' .
;
State Key Laboratory of Metastable Materials Science and Technology
Yanshan University
Qinhuangdao 066004
People's Republic of China
;
    'Wen, Bin' .
;
State Key Laboratory of Metastable Materials Science and Technology
Yanshan University
Qinhuangdao 066004
People's Republic of China
;
    'Fan, Changzeng' .
;
State Key Laboratory of Metastable Materials Science and Technology
Yanshan University
Qinhuangdao 066004
People's Republic of China
Hebei Key Lab for Optimizing Metal Product Technology and Performance,
Yanshan University, Qinhuangdao, Hebei 066004,
People's Republic of China
;
_publ_section_synopsis
;
The intermetallic phase with composition Al~0.88~Cu~0.94~Fe~0.18~ was
synthesized by high-temperature sintering of a mixture with initial chemical
composition Al₇₈Cu₄₈Fe₁₃. Al~0.88~Cu~0.94~Fe~0.18~ adopts the CsCl
structure type in space-group Pm\=3m.
;
_chemical_name_systematic
;
Aluminium copper iron
;
_chemical_name_common     ?
_chemical_formula_moiety     'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_sum     'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_iupac     'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_weight     93.42
_chemical_melting_point     ?
_space_group_crystal_system     cubic
_space_group_name_H-M_alt     'P m -3 m'
_space_group_name_Hall     '-P 4 2 3'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-y, x, z'
    '-x, -y, z'
    'y, -x, z'
    'x, -y, -z'
    'y, x, -z'
    '-x, y, -z'
    '-y, -x, -z'
    'z, x, y'
    '-x, z, y'
    '-z, -x, y'
    'x, -z, y'
    'z, -x, -y'
    'x, z, -y'
    '-z, x, -y'
    '-x, -z, -y'
    'y, z, x'
    '-z, -y, -x'
    '-z, y, x'
    'z, y, -x'
    'z, -y, x'
    'y, -z, -x'
    '-y, -z, x'
    '-y, z, -x'
    '-x, -y, -z'
    'y, -x, -z'
    'x, y, -z'
    '-y, x, -z'
    '-x, y, z'
    '-y, -x, z'
    'x, -y, z'
    'y, x, z'
    '-z, -x, -y'
    'x, -z, -y'
    'z, x, -y'
    '-x, z, -y'
    '-z, x, y'
    '-x, -z, y'
    'z, -x, y'
    'x, z, y'
    '-y, -z, -x'
    'z, y, x'
    'z, -y, -x'
    '-z, -y, x'
    '-z, y, -x'
    '-y, z, x'
    'y, z, -x'
    'y, -z, x'
_cell_length_a     2.9405(15)
_cell_length_b     2.9405(15)
_cell_length_c     2.9405(15)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     25.43(4)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     367
_cell_measurement_theta_min     6.94
_cell_measurement_theta_max     26.88
_cell_measurement_temperature     299(2)
_exptl_crystal_description     lump
_exptl_crystal_colour     'drak gray'
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     6.101
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     43
_exptl_absorpt_coefficient_mu     22.364
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min     0.4386
_exptl_absorpt_correction_T_max     0.7455
_diffrn_ambient_temperature     299(2)
_diffrn_source     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     385
_diffrn_reflns_av_R_equivalents     0.0214
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_theta_min     6.941
_diffrn_reflns_theta_max     26.884
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -3
_diffrn_reflns_limit_h_max     3
_diffrn_reflns_limit_k_min     -3
_diffrn_reflns_limit_k_max     3
_diffrn_reflns_limit_l_min     -3
_diffrn_reflns_limit_l_max     3
_refine_special_details     ?
_reflns_number_total     14
_reflns_number_gt     14
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0133
_refine_ls_R_factor_gt     0.0133
_refine_ls_wR_factor_gt     0.0306
_refine_ls_wR_factor_ref     0.0306
_refine_ls_goodness_of_fit_ref     1.442
_refine_ls_restrained_S_all     1.442
_refine_ls_number_reflns     14
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.316
_refine_diff_density_min     -0.476
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Al' 'Al' 0.0645 0.0514
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2017/1 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Al Al1 0.000000 0.000000 0.000000 0.0113(13) Uani d 0.88(5) A 1
    Cu Cu1 0.000000 0.000000 0.000000 0.0113(13) Uani d 0.12(5) A 2
    Fe Fe1 0.500000 0.500000 0.500000 0.0105(6) Uani d 0.2(4) A 1
    Cu Cu2 0.500000 0.500000 0.500000 0.0105(6) Uani d 0.8(4) A 2
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Al1 Fe1 1_444 2.5465(13) ?
    Al1 Fe1 . 2.5465(13) ?
    Al1 Fe1 1_455 2.5465(13) ?
    Al1 Fe1 1_545 2.5465(13) ?
    Al1 Fe1 1_445 2.5465(13) ?
    Al1 Fe1 1_554 2.5465(13) ?
    Al1 Fe1 1_454 2.5465(13) ?
    Al1 Fe1 1_544 2.5465(13) ?
    Al1 Al1 1_545 2.9405(15) ?
    Al1 Al1 1_554 2.9405(15) ?
    Al1 Al1 1_556 2.9405(15) ?
    Al1 Al1 1_565 2.9405(15) ?
    Cu1 Cu2 . 2.5465(13) ?
    Fe1 Fe1 1_556 2.9405(15) ?
    Fe1 Fe1 1_554 2.9405(15) ?
    Fe1 Fe1 1_545 2.9405(15) ?
    Fe1 Fe1 1_455 2.9405(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Fe1 Al1 Fe1 1_444 . 180.0 ?
    Fe1 Al1 Fe1 1_444 1_455 109.5 ?
    Fe1 Al1 Fe1 . 1_455 70.5290(10)
                                  ?
    Fe1 Al1 Fe1 1_444 1_545 109.5 ?
    Fe1 Al1 Fe1 . 1_545 70.5 ?
    Fe1 Al1 Fe1 1_455 1_545 109.5 ?
    Fe1 Al1 Fe1 1_444 1_445 70.5290(10)
                                      ?
    Fe1 Al1 Fe1 . 1_445 109.5 ?
    Fe1 Al1 Fe1 1_455 1_445 70.5 ?
    Fe1 Al1 Fe1 1_545 1_445 70.5 ?
    Fe1 Al1 Fe1 1_444 1_554 109.5 ?
    Fe1 Al1 Fe1 . 1_554 70.5290(10)
                                  ?
    Fe1 Al1 Fe1 1_455 1_554 109.5 ?
    Fe1 Al1 Fe1 1_545 1_554 109.5 ?
    Fe1 Al1 Fe1 1_445 1_554 180.0 ?
    Fe1 Al1 Fe1 1_444 1_454 70.5 ?
    Fe1 Al1 Fe1 . 1_454 109.5 ?
    Fe1 Al1 Fe1 1_455 1_454 70.5 ?
    Fe1 Al1 Fe1 1_545 1_454 180.0 ?
    Fe1 Al1 Fe1 1_445 1_454 109.5 ?
    Fe1 Al1 Fe1 1_554 1_454 70.5 ?
    Fe1 Al1 Fe1 1_444 1_544 70.5290(10)
                                      ?
    Fe1 Al1 Fe1 . 1_544 109.5 ?
    Fe1 Al1 Fe1 1_455 1_544 180.0 ?
    Fe1 Al1 Fe1 1_545 1_544 70.5 ?
    Fe1 Al1 Fe1 1_445 1_544 109.5 ?
    Fe1 Al1 Fe1 1_554 1_544 70.5 ?
    Fe1 Al1 Fe1 1_454 1_544 109.5 ?
    Fe1 Al1 Al1 1_444 1_545 54.7 ?
    Fe1 Al1 Al1 . 1_545 125.3 ?
    Fe1 Al1 Al1 1_455 1_545 125.3 ?
    Fe1 Al1 Al1 1_545 1_545 54.7 ?
    Fe1 Al1 Al1 1_445 1_545 54.7 ?
    Fe1 Al1 Al1 1_554 1_545 125.3 ?
    Fe1 Al1 Al1 1_454 1_545 125.3 ?
    Fe1 Al1 Al1 1_544 1_545 54.7 ?
    Fe1 Al1 Al1 1_444 1_554 54.7 ?
    Fe1 Al1 Al1 . 1_554 125.3 ?
    Fe1 Al1 Al1 1_455 1_554 125.3 ?
    Fe1 Al1 Al1 1_545 1_554 125.3 ?
    Fe1 Al1 Al1 1_445 1_554 125.3 ?
    Fe1 Al1 Al1 1_554 1_554 54.7 ?
    Fe1 Al1 Al1 1_454 1_554 54.7 ?
    Fe1 Al1 Al1 1_544 1_554 54.7 ?
    Al1 Al1 Al1 1_545 1_554 90.0 ?
    Fe1 Al1 Al1 1_444 1_556 125.3 ?
    Fe1 Al1 Al1 . 1_556 54.7 ?
    Fe1 Al1 Al1 1_455 1_556 54.7 ?
    Fe1 Al1 Al1 1_545 1_556 54.7 ?
    Fe1 Al1 Al1 1_445 1_556 54.7 ?
    Fe1 Al1 Al1 1_554 1_556 125.3 ?
    Fe1 Al1 Al1 1_454 1_556 125.3 ?
    Fe1 Al1 Al1 1_544 1_556 125.3 ?
    Al1 Al1 Al1 1_545 1_556 90.0 ?
    Al1 Al1 Al1 1_554 1_556 180.0 ?
    Fe1 Al1 Al1 1_444 1_565 125.3 ?
    Fe1 Al1 Al1 . 1_565 54.7 ?
    Fe1 Al1 Al1 1_455 1_565 54.7 ?
    Fe1 Al1 Al1 1_545 1_565 125.3 ?
    Fe1 Al1 Al1 1_445 1_565 125.3 ?
    Fe1 Al1 Al1 1_554 1_565 54.7 ?
    Fe1 Al1 Al1 1_454 1_565 54.7 ?
    Fe1 Al1 Al1 1_544 1_565 125.3 ?
    Al1 Al1 Al1 1_545 1_565 180.0 ?
    Al1 Al1 Al1 1_554 1_565 90.0 ?
    Al1 Al1 Al1 1_556 1_565 90.0 ?
    Al1 Fe1 Al1 1_666 . 180.0 ?
    Al1 Fe1 Al1 1_666 1_655 109.5 ?
    Al1 Fe1 Al1 . 1_655 70.5290(10)
                                  ?
    Al1 Fe1 Al1 1_666 1_565 109.5 ?
    Al1 Fe1 Al1 . 1_565 70.5 ?
    Al1 Fe1 Al1 1_655 1_565 109.5 ?
    Al1 Fe1 Al1 1_666 1_665 70.5290(10)
                                      ?
    Al1 Fe1 Al1 . 1_665 109.5 ?
    Al1 Fe1 Al1 1_655 1_665 70.5 ?
    Al1 Fe1 Al1 1_565 1_665 70.5 ?
    Al1 Fe1 Al1 1_666 1_556 109.5 ?
    Al1 Fe1 Al1 . 1_556 70.5290(10)
                                  ?
    Al1 Fe1 Al1 1_655 1_556 109.5 ?
    Al1 Fe1 Al1 1_565 1_556 109.5 ?
    Al1 Fe1 Al1 1_665 1_556 180.0 ?
    Al1 Fe1 Al1 1_666 1_656 70.5 ?
    Al1 Fe1 Al1 . 1_656 109.5 ?
    Al1 Fe1 Al1 1_655 1_656 70.5 ?
    Al1 Fe1 Al1 1_565 1_656 180.0 ?
    Al1 Fe1 Al1 1_665 1_656 109.5 ?
    Al1 Fe1 Al1 1_556 1_656 70.5 ?
    Al1 Fe1 Al1 1_666 1_566 70.5290(10)
                                      ?
    Al1 Fe1 Al1 . 1_566 109.5 ?
    Al1 Fe1 Al1 1_655 1_566 180.0 ?
    Al1 Fe1 Al1 1_565 1_566 70.5 ?
    Al1 Fe1 Al1 1_665 1_566 109.5 ?
    Al1 Fe1 Al1 1_556 1_566 70.5 ?
    Al1 Fe1 Al1 1_656 1_566 109.5 ?
    Al1 Fe1 Fe1 1_666 1_556 54.7 ?
    Al1 Fe1 Fe1 . 1_556 125.3 ?
    Al1 Fe1 Fe1 1_655 1_556 125.3 ?
    Al1 Fe1 Fe1 1_565 1_556 125.3 ?
    Al1 Fe1 Fe1 1_665 1_556 125.3 ?
    Al1 Fe1 Fe1 1_556 1_556 54.7 ?
    Al1 Fe1 Fe1 1_656 1_556 54.7 ?
    Al1 Fe1 Fe1 1_566 1_556 54.7 ?
    Al1 Fe1 Fe1 1_666 1_554 125.3 ?
    Al1 Fe1 Fe1 . 1_554 54.7 ?
    Al1 Fe1 Fe1 1_655 1_554 54.7 ?
    Al1 Fe1 Fe1 1_565 1_554 54.7 ?
    Al1 Fe1 Fe1 1_665 1_554 54.7 ?
    Al1 Fe1 Fe1 1_556 1_554 125.3 ?
    Al1 Fe1 Fe1 1_656 1_554 125.3 ?
    Al1 Fe1 Fe1 1_566 1_554 125.3 ?
    Fe1 Fe1 Fe1 1_556 1_554 180.0 ?
    Al1 Fe1 Fe1 1_666 1_545 125.3 ?
    Al1 Fe1 Fe1 . 1_545 54.7 ?
    Al1 Fe1 Fe1 1_655 1_545 54.7 ?
    Al1 Fe1 Fe1 1_565 1_545 125.3 ?
    Al1 Fe1 Fe1 1_665 1_545 125.3 ?
    Al1 Fe1 Fe1 1_556 1_545 54.7 ?
    Al1 Fe1 Fe1 1_656 1_545 54.7 ?
    Al1 Fe1 Fe1 1_566 1_545 125.3 ?
    Fe1 Fe1 Fe1 1_556 1_545 90.0 ?
    Fe1 Fe1 Fe1 1_554 1_545 90.0 ?
    Al1 Fe1 Fe1 1_666 1_455 125.3 ?
    Al1 Fe1 Fe1 . 1_455 54.7 ?
    Al1 Fe1 Fe1 1_655 1_455 125.3 ?
    Al1 Fe1 Fe1 1_565 1_455 54.7 ?
    Al1 Fe1 Fe1 1_665 1_455 125.3 ?
    Al1 Fe1 Fe1 1_556 1_455 54.7 ?
    Al1 Fe1 Fe1 1_656 1_455 125.3 ?
    Al1 Fe1 Fe1 1_566 1_455 54.7 ?
    Fe1 Fe1 Fe1 1_556 1_455 90.0 ?
    Fe1 Fe1 Fe1 1_554 1_455 90.0 ?
    Fe1 Fe1 Fe1 1_545 1_455 90.0 ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
