#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/13/4311320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311320
loop_
_publ_author_name
'Shahrad Amerioun'
'Tadahiro Yokosawa'
'Sven Lidin'
'Ulrich Häussermann'
_publ_section_title
;
 Phase Stability in the Systems AeAl2-xMgx (Ae = Ca, Sr, Ba): Electron
 Concentration and Size Controlled Variations on the Laves Phase
 Structural Theme
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4751
_journal_page_last               4760
_journal_paper_doi               10.1021/ic0400235
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al2 Ba4 Mg6'
_chemical_formula_weight         749.10
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.2889(16)
_cell_length_b                   6.2889(16)
_cell_length_c                   20.605(8)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.654
_cell_measurement_theta_min      8.427
_cell_volume                     705.8(4)
_computing_cell_refinement       'PIRUM (Werner & Ericsson, 1993)'
_computing_data_collection       'EXPOSE in IPDS (Stoe &Cie, 1997)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1997)'
_computing_molecular_graphics
'Atoms (Dowty, 1997) Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS (version 2.87)'
_diffrn_measurement_method       'fi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.98
_diffrn_standards_interval_count 6.0
_exptl_absorpt_coefficient_mu    11.385
_exptl_absorpt_correction_T_max  0.2489
_exptl_absorpt_correction_T_min  0.1832
_exptl_absorpt_correction_type   'numerical (X-shape, (Stoe & Cie, 1997))'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    3.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle-like shape'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+18.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                241
_reflns_number_total             314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0400235_3.cif
_cod_data_source_block           BaAl1.15Mg0.85
_cod_depositor_comments
;

2022-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        705.7(4)
_cod_original_formula_sum        BaAl1.15Mg0.85
_cod_original_formula_units_Z    8
_cod_original_formula_weight     189.04
_cod_database_code               4311320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.40545(8) 0.0343(6) Uani 1 6 d S . .
Ba2 Ba 0.3333 0.6667 0.34444(7) 0.0219(6) Uani 1 6 d S . .
Mg1 Mg 0.3203(14) 0.1602(7) 0.2500 0.0208(14) Uani 1 4 d S . .
Al1 Al 0.3333 0.6667 0.6442(7) 0.049(3) Uani 1 6 d S . .
AL2 Mg 0.0000 0.5000 0.5000 0.137(10) Uani 1.00(3) 4 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 Ba1 Mg1 48.94(18) 3 2 ?
Mg1 Ba1 Mg1 48.94(18) 3 . ?
Mg1 Ba1 Mg1 48.94(18) 2 . ?
Mg1 Ba1 AL2 144.55(8) 3 2_665 ?
Mg1 Ba1 AL2 117.55(4) 2 2_665 ?
Mg1 Ba1 AL2 96.34(10) . 2_665 ?
Mg1 Ba1 AL2 117.55(4) 3 3 ?
Mg1 Ba1 AL2 144.55(8) 2 3 ?
Mg1 Ba1 AL2 96.34(10) . 3 ?
AL2 Ba1 AL2 50.306(14) 2_665 3 ?
Mg1 Ba1 AL2 144.55(8) 3 . ?
Mg1 Ba1 AL2 96.34(10) 2 . ?
Mg1 Ba1 AL2 117.55(4) . . ?
AL2 Ba1 AL2 50.306(14) 2_665 . ?
AL2 Ba1 AL2 94.82(3) 3 . ?
Mg1 Ba1 AL2 96.34(10) 3 2 ?
Mg1 Ba1 AL2 117.55(4) 2 2 ?
Mg1 Ba1 AL2 144.55(8) . 2 ?
AL2 Ba1 AL2 116.44(5) 2_665 2 ?
AL2 Ba1 AL2 94.82(3) 3 2 ?
AL2 Ba1 AL2 94.82(3) . 2 ?
Mg1 Ba1 AL2 117.55(4) 3 3_455 ?
Mg1 Ba1 AL2 96.34(10) 2 3_455 ?
Mg1 Ba1 AL2 144.55(8) . 3_455 ?
AL2 Ba1 AL2 94.82(3) 2_665 3_455 ?
AL2 Ba1 AL2 116.44(5) 3 3_455 ?
AL2 Ba1 AL2 50.306(14) . 3_455 ?
AL2 Ba1 AL2 50.306(14) 2 3_455 ?
Mg1 Ba1 AL2 96.34(10) 3 1_545 ?
Mg1 Ba1 AL2 144.55(8) 2 1_545 ?
Mg1 Ba1 AL2 117.55(4) . 1_545 ?
AL2 Ba1 AL2 94.82(3) 2_665 1_545 ?
AL2 Ba1 AL2 50.306(14) 3 1_545 ?
AL2 Ba1 AL2 116.44(5) . 1_545 ?
AL2 Ba1 AL2 50.306(14) 2 1_545 ?
AL2 Ba1 AL2 94.82(3) 3_455 1_545 ?
Mg1 Ba1 Al1 89.5(2) 3 13_566 ?
Mg1 Ba1 Al1 45.7(2) 2 13_566 ?
Mg1 Ba1 Al1 89.5(2) . 13_566 ?
AL2 Ba1 Al1 98.22(11) 2_665 13_566 ?
AL2 Ba1 Al1 148.37(13) 3 13_566 ?
AL2 Ba1 Al1 55.55(18) . 13_566 ?
AL2 Ba1 Al1 98.22(11) 2 13_566 ?
AL2 Ba1 Al1 55.55(18) 3_455 13_566 ?
AL2 Ba1 Al1 148.37(13) 1_545 13_566 ?
Mg1 Ba1 Al1 45.7(2) 3 13_556 ?
Mg1 Ba1 Al1 89.5(2) 2 13_556 ?
Mg1 Ba1 Al1 89.5(2) . 13_556 ?
AL2 Ba1 Al1 148.37(13) 2_665 13_556 ?
AL2 Ba1 Al1 98.22(11) 3 13_556 ?
AL2 Ba1 Al1 148.37(13) . 13_556 ?
AL2 Ba1 Al1 55.55(18) 2 13_556 ?
AL2 Ba1 Al1 98.22(11) 3_455 13_556 ?
AL2 Ba1 Al1 55.55(18) 1_545 13_556 ?
Al1 Ba1 Al1 112.93(18) 13_566 13_556 ?
Mg1 Ba1 Al1 89.5(2) 3 13_666 ?
Mg1 Ba1 Al1 89.5(2) 2 13_666 ?
Mg1 Ba1 Al1 45.7(2) . 13_666 ?
AL2 Ba1 Al1 55.55(18) 2_665 13_666 ?
AL2 Ba1 Al1 55.55(18) 3 13_666 ?
AL2 Ba1 Al1 98.22(11) . 13_666 ?
AL2 Ba1 Al1 148.37(12) 2 13_666 ?
AL2 Ba1 Al1 148.37(13) 3_455 13_666 ?
AL2 Ba1 Al1 98.22(11) 1_545 13_666 ?
Al1 Ba1 Al1 112.93(18) 13_566 13_666 ?
Al1 Ba1 Al1 112.93(18) 13_556 13_666 ?
Al1 Ba2 Al1 119.59(5) 13_676 13_566 ?
Al1 Ba2 Al1 119.59(5) 13_676 13_666 ?
Al1 Ba2 Al1 119.59(5) 13_566 13_666 ?
Al1 Ba2 AL2 56.8(2) 13_676 3_565 ?
Al1 Ba2 AL2 101.0(2) 13_566 3_565 ?
Al1 Ba2 AL2 101.0(2) 13_666 3_565 ?
Al1 Ba2 AL2 101.0(2) 13_676 . ?
Al1 Ba2 AL2 56.8(2) 13_566 . ?
Al1 Ba2 AL2 101.0(2) 13_666 . ?
AL2 Ba2 AL2 50.53(3) 3_565 . ?
Al1 Ba2 AL2 101.0(2) 13_676 2_665 ?
Al1 Ba2 AL2 101.0(2) 13_566 2_665 ?
Al1 Ba2 AL2 56.8(2) 13_666 2_665 ?
AL2 Ba2 AL2 50.53(3) 3_565 2_665 ?
AL2 Ba2 AL2 50.53(3) . 2_665 ?
Al1 Ba2 Mg1 90.84(17) 13_676 3_565 ?
Al1 Ba2 Mg1 46.3(2) 13_566 3_565 ?
Al1 Ba2 Mg1 141.09(19) 13_666 3_565 ?
AL2 Ba2 Mg1 116.64(7) 3_565 3_565 ?
AL2 Ba2 Mg1 95.72(4) . 3_565 ?
AL2 Ba2 Mg1 145.63(6) 2_665 3_565 ?
Al1 Ba2 Mg1 46.3(2) 13_676 2_665 ?
Al1 Ba2 Mg1 141.09(19) 13_566 2_665 ?
Al1 Ba2 Mg1 90.84(17) 13_666 2_665 ?
AL2 Ba2 Mg1 95.72(4) 3_565 2_665 ?
AL2 Ba2 Mg1 145.63(6) . 2_665 ?
AL2 Ba2 Mg1 116.64(7) 2_665 2_665 ?
Mg1 Ba2 Mg1 94.86(3) 3_565 2_665 ?
Al1 Ba2 Mg1 141.09(19) 13_676 2 ?
Al1 Ba2 Mg1 46.3(2) 13_566 2 ?
Al1 Ba2 Mg1 90.84(17) 13_666 2 ?
AL2 Ba2 Mg1 145.63(6) 3_565 2 ?
AL2 Ba2 Mg1 95.72(4) . 2 ?
AL2 Ba2 Mg1 116.64(7) 2_665 2 ?
Mg1 Ba2 Mg1 52.4(2) 3_565 2 ?
Mg1 Ba2 Mg1 116.47(4) 2_665 2 ?
Al1 Ba2 Mg1 141.09(19) 13_676 . ?
Al1 Ba2 Mg1 90.84(17) 13_566 . ?
Al1 Ba2 Mg1 46.26(19) 13_666 . ?
AL2 Ba2 Mg1 145.63(5) 3_565 . ?
AL2 Ba2 Mg1 116.64(7) . . ?
AL2 Ba2 Mg1 95.72(4) 2_665 . ?
Mg1 Ba2 Mg1 94.86(3) 3_565 . ?
Mg1 Ba2 Mg1 94.86(3) 2_665 . ?
Mg1 Ba2 Mg1 48.2(2) 2 . ?
Al1 Ba2 Mg1 46.3(2) 13_676 1_565 ?
Al1 Ba2 Mg1 90.84(17) 13_566 1_565 ?
Al1 Ba2 Mg1 141.09(19) 13_666 1_565 ?
AL2 Ba2 Mg1 95.72(4) 3_565 1_565 ?
AL2 Ba2 Mg1 116.64(7) . 1_565 ?
AL2 Ba2 Mg1 145.63(6) 2_665 1_565 ?
Mg1 Ba2 Mg1 48.2(2) 3_565 1_565 ?
Mg1 Ba2 Mg1 52.4(2) 2_665 1_565 ?
Mg1 Ba2 Mg1 94.86(3) 2 1_565 ?
Mg1 Ba2 Mg1 116.47(4) . 1_565 ?
Al1 Ba2 Mg1 90.84(17) 13_676 3_665 ?
Al1 Ba2 Mg1 141.09(19) 13_566 3_665 ?
Al1 Ba2 Mg1 46.3(2) 13_666 3_665 ?
AL2 Ba2 Mg1 116.64(7) 3_565 3_665 ?
AL2 Ba2 Mg1 145.63(5) . 3_665 ?
AL2 Ba2 Mg1 95.72(4) 2_665 3_665 ?
Mg1 Ba2 Mg1 116.47(4) 3_565 3_665 ?
Mg1 Ba2 Mg1 48.2(2) 2_665 3_665 ?
Mg1 Ba2 Mg1 94.86(3) 2 3_665 ?
Mg1 Ba2 Mg1 52.4(2) . 3_665 ?
Mg1 Ba2 Mg1 94.86(3) 1_565 3_665 ?
Al1 Mg1 Al1 98.2(4) 13_666 4_664 ?
Al1 Mg1 Mg1 124.52(18) 13_666 3 ?
Al1 Mg1 Mg1 124.52(18) 4_664 3 ?
Al1 Mg1 Mg1 124.52(17) 13_666 2 ?
Al1 Mg1 Mg1 124.52(17) 4_664 2 ?
Mg1 Mg1 Mg1 60.0 3 2 ?
Al1 Mg1 Mg1 55.48(17) 13_666 3_665 ?
Al1 Mg1 Mg1 55.48(17) 4_664 3_665 ?
Mg1 Mg1 Mg1 180.00(15) 3 3_665 ?
Mg1 Mg1 Mg1 120.0 2 3_665 ?
Al1 Mg1 Mg1 55.48(17) 13_666 2_655 ?
Al1 Mg1 Mg1 55.48(17) 4_664 2_655 ?
Mg1 Mg1 Mg1 120.0 3 2_655 ?
Mg1 Mg1 Mg1 180.0 2 2_655 ?
Mg1 Mg1 Mg1 60.0 3_665 2_655 ?
Al1 Mg1 Ba1 167.7(3) 13_666 16_556 ?
Al1 Mg1 Ba1 69.45(19) 4_664 16_556 ?
Mg1 Mg1 Ba1 65.53(9) 3 16_556 ?
Mg1 Mg1 Ba1 65.53(9) 2 16_556 ?
Mg1 Mg1 Ba1 114.47(9) 3_665 16_556 ?
Mg1 Mg1 Ba1 114.47(9) 2_655 16_556 ?
Al1 Mg1 Ba1 69.45(19) 13_666 . ?
Al1 Mg1 Ba1 167.7(3) 4_664 . ?
Mg1 Mg1 Ba1 65.53(9) 3 . ?
Mg1 Mg1 Ba1 65.53(9) 2 . ?
Mg1 Mg1 Ba1 114.47(9) 3_665 . ?
Mg1 Mg1 Ba1 114.47(9) 2_655 . ?
Ba1 Mg1 Ba1 122.9(2) 16_556 . ?
Al1 Mg1 Ba2 112.66(15) 13_666 16_546 ?
Al1 Mg1 Ba2 65.77(8) 4_664 16_546 ?
Mg1 Mg1 Ba2 65.89(12) 3 16_546 ?
Mg1 Mg1 Ba2 116.21(12) 2 16_546 ?
Mg1 Mg1 Ba2 114.11(11) 3_665 16_546 ?
Mg1 Mg1 Ba2 63.79(12) 2_655 16_546 ?
Ba1 Mg1 Ba2 63.07(4) 16_556 16_546 ?
Ba1 Mg1 Ba2 118.11(9) . 16_546 ?
Al1 Mg1 Ba2 65.77(8) 13_666 . ?
Al1 Mg1 Ba2 112.66(15) 4_664 . ?
Mg1 Mg1 Ba2 116.21(11) 3 . ?
Mg1 Mg1 Ba2 65.89(12) 2 . ?
Mg1 Mg1 Ba2 63.79(12) 3_665 . ?
Mg1 Mg1 Ba2 114.11(12) 2_655 . ?
Ba1 Mg1 Ba2 118.11(9) 16_556 . ?
Ba1 Mg1 Ba2 63.07(4) . . ?
Ba2 Mg1 Ba2 177.8(2) 16_546 . ?
Al1 Mg1 Ba2 65.77(8) 13_666 1_545 ?
Al1 Mg1 Ba2 112.66(15) 4_664 1_545 ?
Mg1 Mg1 Ba2 65.89(12) 3 1_545 ?
Mg1 Mg1 Ba2 116.21(12) 2 1_545 ?
Mg1 Mg1 Ba2 114.11(12) 3_665 1_545 ?
Mg1 Mg1 Ba2 63.79(12) 2_655 1_545 ?
Ba1 Mg1 Ba2 118.11(9) 16_556 1_545 ?
Ba1 Mg1 Ba2 63.07(4) . 1_545 ?
Ba2 Mg1 Ba2 63.49(4) 16_546 1_545 ?
Ba2 Mg1 Ba2 116.47(4) . 1_545 ?
Al1 Mg1 Ba2 112.66(15) 13_666 16_556 ?
Al1 Mg1 Ba2 65.77(8) 4_664 16_556 ?
Mg1 Mg1 Ba2 116.21(12) 3 16_556 ?
Mg1 Mg1 Ba2 65.89(12) 2 16_556 ?
Mg1 Mg1 Ba2 63.79(12) 3_665 16_556 ?
Mg1 Mg1 Ba2 114.11(12) 2_655 16_556 ?
Ba1 Mg1 Ba2 63.07(4) 16_556 16_556 ?
Ba1 Mg1 Ba2 118.11(9) . 16_556 ?
Ba2 Mg1 Ba2 116.47(4) 16_546 16_556 ?
Ba2 Mg1 Ba2 63.49(4) . 16_556 ?
Ba2 Mg1 Ba2 177.8(2) 1_545 16_556 ?
Mg1 Al1 Mg1 69.0(4) 14_566 13_666 ?
Mg1 Al1 Mg1 69.0(4) 14_566 15_556 ?
Mg1 Al1 Mg1 69.0(4) 13_666 15_556 ?
Mg1 Al1 AL2 118.34(12) 14_566 . ?
Mg1 Al1 AL2 170.5(3) 13_666 . ?
Mg1 Al1 AL2 118.34(13) 15_556 . ?
Mg1 Al1 AL2 118.34(12) 14_566 3_565 ?
Mg1 Al1 AL2 118.34(13) 13_666 3_565 ?
Mg1 Al1 AL2 170.5(3) 15_556 3_565 ?
AL2 Al1 AL2 53.7(2) . 3_565 ?
Mg1 Al1 AL2 170.5(3) 14_566 2_665 ?
Mg1 Al1 AL2 118.34(12) 13_666 2_665 ?
Mg1 Al1 AL2 118.34(12) 15_556 2_665 ?
AL2 Al1 AL2 53.7(2) . 2_665 ?
AL2 Al1 AL2 53.7(2) 3_565 2_665 ?
Mg1 Al1 Ba2 67.97(12) 14_566 13_676 ?
Mg1 Al1 Ba2 67.97(12) 13_666 13_676 ?
Mg1 Al1 Ba2 127.2(4) 15_556 13_676 ?
AL2 Al1 Ba2 108.4(2) . 13_676 ?
AL2 Al1 Ba2 62.26(10) 3_565 13_676 ?
AL2 Al1 Ba2 108.4(2) 2_665 13_676 ?
Mg1 Al1 Ba2 67.97(12) 14_566 13_566 ?
Mg1 Al1 Ba2 127.2(4) 13_666 13_566 ?
Mg1 Al1 Ba2 67.97(12) 15_556 13_566 ?
AL2 Al1 Ba2 62.26(10) . 13_566 ?
AL2 Al1 Ba2 108.4(2) 3_565 13_566 ?
AL2 Al1 Ba2 108.4(2) 2_665 13_566 ?
Ba2 Al1 Ba2 119.59(5) 13_676 13_566 ?
Mg1 Al1 Ba2 127.2(4) 14_566 13_666 ?
Mg1 Al1 Ba2 67.97(12) 13_666 13_666 ?
Mg1 Al1 Ba2 67.97(12) 15_556 13_666 ?
AL2 Al1 Ba2 108.4(2) . 13_666 ?
AL2 Al1 Ba2 108.4(2) 3_565 13_666 ?
AL2 Al1 Ba2 62.26(10) 2_665 13_666 ?
Ba2 Al1 Ba2 119.59(5) 13_676 13_666 ?
Ba2 Al1 Ba2 119.59(5) 13_566 13_666 ?
Mg1 Al1 Ba1 64.87(12) 14_566 13_566 ?
Mg1 Al1 Ba1 121.3(2) 13_666 13_566 ?
Mg1 Al1 Ba1 121.3(2) 15_556 13_566 ?
AL2 Al1 Ba1 61.16(14) . 13_566 ?
AL2 Al1 Ba1 61.16(14) 3_565 13_566 ?
AL2 Al1 Ba1 105.7(3) 2_665 13_566 ?
Ba2 Al1 Ba1 62.43(3) 13_676 13_566 ?
Ba2 Al1 Ba1 62.43(3) 13_566 13_566 ?
Ba2 Al1 Ba1 167.9(4) 13_666 13_566 ?
Mg1 Al1 Ba1 121.3(2) 14_566 13_556 ?
Mg1 Al1 Ba1 121.3(2) 13_666 13_556 ?
Mg1 Al1 Ba1 64.87(13) 15_556 13_556 ?
AL2 Al1 Ba1 61.16(14) . 13_556 ?
AL2 Al1 Ba1 105.7(3) 3_565 13_556 ?
AL2 Al1 Ba1 61.16(14) 2_665 13_556 ?
Ba2 Al1 Ba1 167.9(4) 13_676 13_556 ?
Ba2 Al1 Ba1 62.43(3) 13_566 13_556 ?
Ba2 Al1 Ba1 62.43(3) 13_666 13_556 ?
Ba1 Al1 Ba1 112.93(18) 13_566 13_556 ?
Mg1 Al1 Ba1 121.3(2) 14_566 13_666 ?
Mg1 Al1 Ba1 64.87(13) 13_666 13_666 ?
Mg1 Al1 Ba1 121.3(2) 15_556 13_666 ?
AL2 Al1 Ba1 105.7(3) . 13_666 ?
AL2 Al1 Ba1 61.16(14) 3_565 13_666 ?
AL2 Al1 Ba1 61.16(14) 2_665 13_666 ?
Ba2 Al1 Ba1 62.43(3) 13_676 13_666 ?
Ba2 Al1 Ba1 167.9(4) 13_566 13_666 ?
Ba2 Al1 Ba1 62.43(3) 13_666 13_666 ?
Ba1 Al1 Ba1 112.93(18) 13_566 13_666 ?
Ba1 Al1 Ba1 112.93(18) 13_556 13_666 ?
Mg1 Al1 Al1 40.9(2) 14_566 16_557 ?
Mg1 Al1 Al1 40.9(2) 13_666 16_557 ?
Mg1 Al1 Al1 40.9(2) 15_556 16_557 ?
AL2 Al1 Al1 148.58(12) . 16_557 ?
AL2 Al1 Al1 148.58(12) 3_565 16_557 ?
AL2 Al1 Al1 148.58(12) 2_665 16_557 ?
Ba2 Al1 Al1 86.3(2) 13_676 16_557 ?
Ba2 Al1 Al1 86.3(2) 13_566 16_557 ?
Ba2 Al1 Al1 86.3(2) 13_666 16_557 ?
Ba1 Al1 Al1 105.7(2) 13_566 16_557 ?
Ba1 Al1 Al1 105.7(2) 13_556 16_557 ?
Ba1 Al1 Al1 105.7(2) 13_666 16_557 ?
AL2 AL2 AL2 180.0 3_565 3_455 ?
AL2 AL2 AL2 60.0 3_565 2_665 ?
AL2 AL2 AL2 120.0 3_455 2_665 ?
AL2 AL2 AL2 120.0 3_565 2_565 ?
AL2 AL2 AL2 60.0 3_455 2_565 ?
AL2 AL2 AL2 180.0 2_665 2_565 ?
AL2 AL2 Al1 63.16(10) 3_565 . ?
AL2 AL2 Al1 116.84(10) 3_455 . ?
AL2 AL2 Al1 63.16(10) 2_665 . ?
AL2 AL2 Al1 116.84(10) 2_565 . ?
AL2 AL2 Al1 116.84(10) 3_565 13_566 ?
AL2 AL2 Al1 63.16(10) 3_455 13_566 ?
AL2 AL2 Al1 116.84(10) 2_665 13_566 ?
AL2 AL2 Al1 63.16(10) 2_565 13_566 ?
Al1 AL2 Al1 180.0 . 13_566 ?
AL2 AL2 Ba2 64.735(13) 3_565 . ?
AL2 AL2 Ba2 115.265(13) 3_455 . ?
AL2 AL2 Ba2 64.735(13) 2_665 . ?
AL2 AL2 Ba2 115.265(13) 2_565 . ?
Al1 AL2 Ba2 119.05(13) . . ?
Al1 AL2 Ba2 60.95(13) 13_566 . ?
AL2 AL2 Ba2 115.265(13) 3_565 13_566 ?
AL2 AL2 Ba2 64.735(13) 3_455 13_566 ?
AL2 AL2 Ba2 115.265(13) 2_665 13_566 ?
AL2 AL2 Ba2 64.735(13) 2_565 13_566 ?
Al1 AL2 Ba2 60.95(13) . 13_566 ?
Al1 AL2 Ba2 119.05(13) 13_566 13_566 ?
Ba2 AL2 Ba2 180.0 . 13_566 ?
AL2 AL2 Ba1 115.153(7) 3_565 . ?
AL2 AL2 Ba1 64.847(7) 3_455 . ?
AL2 AL2 Ba1 64.847(7) 2_665 . ?
AL2 AL2 Ba1 115.153(7) 2_565 . ?
Al1 AL2 Ba1 116.71(4) . . ?
Al1 AL2 Ba1 63.29(4) 13_566 . ?
Ba2 AL2 Ba1 62.73(2) . . ?
Ba2 AL2 Ba1 117.27(2) 13_566 . ?
AL2 AL2 Ba1 64.847(7) 3_565 13_566 ?
AL2 AL2 Ba1 115.153(7) 3_455 13_566 ?
AL2 AL2 Ba1 115.153(7) 2_665 13_566 ?
AL2 AL2 Ba1 64.847(7) 2_565 13_566 ?
Al1 AL2 Ba1 63.29(4) . 13_566 ?
Al1 AL2 Ba1 116.71(4) 13_566 13_566 ?
Ba2 AL2 Ba1 117.27(2) . 13_566 ?
Ba2 AL2 Ba1 62.73(2) 13_566 13_566 ?
Ba1 AL2 Ba1 180.0 . 13_566 ?
AL2 AL2 Ba1 64.847(7) 3_565 1_565 ?
AL2 AL2 Ba1 115.153(7) 3_455 1_565 ?
AL2 AL2 Ba1 115.153(7) 2_665 1_565 ?
AL2 AL2 Ba1 64.847(7) 2_565 1_565 ?
Al1 AL2 Ba1 116.71(4) . 1_565 ?
Al1 AL2 Ba1 63.29(4) 13_566 1_565 ?
Ba2 AL2 Ba1 62.73(2) . 1_565 ?
Ba2 AL2 Ba1 117.27(2) 13_566 1_565 ?
Ba1 AL2 Ba1 116.44(5) . 1_565 ?
Ba1 AL2 Ba1 63.56(5) 13_566 1_565 ?
AL2 AL2 Ba1 115.153(7) 3_565 13_556 ?
AL2 AL2 Ba1 64.847(7) 3_455 13_556 ?
AL2 AL2 Ba1 64.847(7) 2_665 13_556 ?
AL2 AL2 Ba1 115.153(7) 2_565 13_556 ?
Al1 AL2 Ba1 63.29(4) . 13_556 ?
Al1 AL2 Ba1 116.71(4) 13_566 13_556 ?
Ba2 AL2 Ba1 117.27(2) . 13_556 ?
Ba2 AL2 Ba1 62.73(2) 13_566 13_556 ?
Ba1 AL2 Ba1 63.56(5) . 13_556 ?
Ba1 AL2 Ba1 116.44(5) 13_566 13_556 ?
Ba1 AL2 Ba1 180.0 1_565 13_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Mg1 3.647(4) 3 ?
Ba1 Mg1 3.647(4) 2 ?
Ba1 Mg1 3.647(4) . ?
Ba1 AL2 3.6990(12) 2_665 ?
Ba1 AL2 3.6990(12) 3 ?
Ba1 AL2 3.6990(12) . ?
Ba1 AL2 3.6990(12) 2 ?
Ba1 AL2 3.6990(12) 3_455 ?
Ba1 AL2 3.6990(12) 1_545 ?
Ba1 Al1 3.772(4) 13_566 ?
Ba1 Al1 3.772(4) 13_556 ?
Ba1 Al1 3.772(4) 13_666 ?
Ba2 Al1 3.6384(13) 13_676 ?
Ba2 Al1 3.6384(13) 13_566 ?
Ba2 Al1 3.6384(13) 13_666 ?
Ba2 AL2 3.6837(16) 3_565 ?
Ba2 AL2 3.6837(16) . ?
Ba2 AL2 3.6837(16) 2_665 ?
Ba2 Mg1 3.6985(11) 3_565 ?
Ba2 Mg1 3.6985(11) 2_665 ?
Ba2 Mg1 3.6985(11) 2 ?
Ba2 Mg1 3.6985(11) . ?
Ba2 Mg1 3.6985(11) 1_565 ?
Ba2 Mg1 3.6985(11) 3_665 ?
Mg1 Al1 2.883(12) 13_666 ?
Mg1 Al1 2.883(12) 4_664 ?
Mg1 Mg1 3.022(14) 3 ?
Mg1 Mg1 3.022(13) 2 ?
Mg1 Mg1 3.267(14) 3_665 ?
Mg1 Mg1 3.267(13) 2_655 ?
Mg1 Ba1 3.647(4) 16_556 ?
Mg1 Ba2 3.6985(11) 16_546 ?
Mg1 Ba2 3.6985(11) 1_545 ?
Mg1 Ba2 3.6985(11) 16_556 ?
Al1 Mg1 2.883(12) 14_566 ?
Al1 Mg1 2.883(12) 13_666 ?
Al1 Mg1 2.883(12) 15_556 ?
Al1 AL2 3.482(12) . ?
Al1 AL2 3.482(12) 3_565 ?
Al1 AL2 3.482(12) 2_665 ?
Al1 Ba2 3.6384(13) 13_676 ?
Al1 Ba2 3.6384(13) 13_566 ?
Al1 Ba2 3.6384(13) 13_666 ?
Al1 Ba1 3.772(4) 13_566 ?
Al1 Ba1 3.772(4) 13_556 ?
Al1 Ba1 3.772(4) 13_666 ?
Al1 Al1 4.36(3) 16_557 ?
AL2 AL2 3.1444(8) 3_565 ?
AL2 AL2 3.1445(8) 3_455 ?
AL2 AL2 3.1444(8) 2_665 ?
AL2 AL2 3.1444(8) 2_565 ?
AL2 Al1 3.482(12) 13_566 ?
AL2 Ba2 3.6837(16) 13_566 ?
AL2 Ba1 3.6990(12) 13_566 ?
AL2 Ba1 3.6990(12) 1_565 ?
AL2 Ba1 3.6990(12) 13_556 ?
