#------------------------------------------------------------------------------
#$Date: 2021-06-14 12:21:27 +0300 (Mon, 14 Jun 2021) $
#$Revision: 266435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563403.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_1563403
loop_
_publ_author_name
'Puhakainen, Kati'
'Boström, Magnus'
'Groy, Thomas L.'
'Häussermann, Ulrich'
_publ_section_title
;
 A new phase in the system lithium--aluminum: Characterization of
 orthorhombic Li2Al
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2528
_journal_page_last               2533
_journal_paper_doi               10.1016/j.jssc.2010.08.029
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         '0.54(Al), 0.96(Li)'
_chemical_formula_sum            'Al0.54 Li0.96'
_chemical_formula_weight         21.25
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.6579(16)
_cell_length_b                   9.767(4)
_cell_length_c                   4.4901(16)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.972
_cell_measurement_theta_min      4.174
_cell_volume                     204.27(13)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART Version 5.632 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics    'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_publication_material  'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            964
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.10 (Sheldrick, 2003a)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             79
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                135
_reflns_number_total             145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2528.cif
_cod_data_source_block           cmcm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        204.28(12)
_cod_database_code               1563403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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
Al1 Al 0.0000 0.07477(9) 0.2500 0.0186(3) Uani 1 4 d S . .
Al2 Al 0.0000 0.2418(5) 0.7500 0.0341(19) Uani 0.048(5) 4 d SP . .
Li2 Li 0.0000 0.2418(5) 0.7500 0.0341(19) Uani 0.95 4 d SP . .
Al3 Al 0.5000 0.9093(5) 0.2500 0.033(2) Uani 0.036(6) 4 d SP . .
Li3 Li 0.5000 0.9093(5) 0.2500 0.033(2) Uani 0.96 4 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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
Al1 Al1 Al1 113.91(7) 9 9_556
Al1 Al1 Al2 177.04(9) 9 .
Al1 Al1 Al2 69.05(8) 9_556 .
Al1 Al1 Li2 69.05(8) 9 1_554
Al1 Al1 Li2 177.04(9) 9_556 1_554
Al2 Al1 Li2 107.99(16) . 1_554
Al1 Al1 Al2 69.05(8) 9 1_554
Al1 Al1 Al2 177.04(9) 9_556 1_554
Al2 Al1 Al2 107.99(16) . 1_554
Li2 Al1 Al2 0.00(15) 1_554 1_554
Al1 Al1 Li3 71.89(5) 9 1_445
Al1 Al1 Li3 71.89(5) 9_556 1_445
Al2 Al1 Li3 109.58(5) . 1_445
Li2 Al1 Li3 109.58(5) 1_554 1_445
Al2 Al1 Li3 109.58(5) 1_554 1_445
Al1 Al1 Al3 71.89(5) 9 1_445
Al1 Al1 Al3 71.89(5) 9_556 1_445
Al2 Al1 Al3 109.58(5) . 1_445
Li2 Al1 Al3 109.58(5) 1_554 1_445
Al2 Al1 Al3 109.58(5) 1_554 1_445
Li3 Al1 Al3 0.00(15) 1_445 1_445
Al1 Al1 Li3 71.89(5) 9 1_545
Al1 Al1 Li3 71.89(5) 9_556 1_545
Al2 Al1 Li3 109.58(5) . 1_545
Li2 Al1 Li3 109.58(5) 1_554 1_545
Al2 Al1 Li3 109.58(5) 1_554 1_545
Li3 Al1 Li3 110.49(16) 1_445 1_545
Al3 Al1 Li3 110.49(16) 1_445 1_545
Al1 Al1 Al3 71.89(5) 9 1_545
Al1 Al1 Al3 71.89(5) 9_556 1_545
Al2 Al1 Al3 109.58(5) . 1_545
Li2 Al1 Al3 109.58(5) 1_554 1_545
Al2 Al1 Al3 109.58(5) 1_554 1_545
Li3 Al1 Al3 110.49(16) 1_445 1_545
Al3 Al1 Al3 110.49(16) 1_445 1_545
Li3 Al1 Al3 0.00(15) 1_545 1_545
Al1 Al1 Li2 109.42(4) 9 13_556
Al1 Al1 Li2 109.42(4) 9_556 13_556
Al2 Al1 Li2 69.00(2) . 13_556
Li2 Al1 Li2 69.00(2) 1_554 13_556
Al2 Al1 Li2 69.00(2) 1_554 13_556
Li3 Al1 Li2 177.18(10) 1_445 13_556
Al3 Al1 Li2 177.18(10) 1_445 13_556
Li3 Al1 Li2 72.32(11) 1_545 13_556
Al3 Al1 Li2 72.32(11) 1_545 13_556
Al1 Al1 Al2 109.42(4) 9 13_556
Al1 Al1 Al2 109.42(4) 9_556 13_556
Al2 Al1 Al2 69.00(2) . 13_556
Li2 Al1 Al2 69.00(2) 1_554 13_556
Al2 Al1 Al2 69.00(2) 1_554 13_556
Li3 Al1 Al2 177.18(10) 1_445 13_556
Al3 Al1 Al2 177.18(10) 1_445 13_556
Li3 Al1 Al2 72.32(11) 1_545 13_556
Al3 Al1 Al2 72.32(11) 1_545 13_556
Li2 Al1 Al2 0.0 13_556 13_556
Al1 Al1 Li2 109.42(4) 9 13_456
Al1 Al1 Li2 109.42(4) 9_556 13_456
Al2 Al1 Li2 69.00(2) . 13_456
Li2 Al1 Li2 69.00(2) 1_554 13_456
Al2 Al1 Li2 69.00(2) 1_554 13_456
Li3 Al1 Li2 72.32(11) 1_445 13_456
Al3 Al1 Li2 72.32(11) 1_445 13_456
Li3 Al1 Li2 177.18(10) 1_545 13_456
Al3 Al1 Li2 177.18(10) 1_545 13_456
Li2 Al1 Li2 104.86(15) 13_556 13_456
Al2 Al1 Li2 104.86(15) 13_556 13_456
Al1 Al1 Al2 109.42(4) 9 13_456
Al1 Al1 Al2 109.42(4) 9_556 13_456
Al2 Al1 Al2 69.00(2) . 13_456
Li2 Al1 Al2 69.00(2) 1_554 13_456
Al2 Al1 Al2 69.00(2) 1_554 13_456
Li3 Al1 Al2 72.32(11) 1_445 13_456
Al3 Al1 Al2 72.32(11) 1_445 13_456
Li3 Al1 Al2 177.18(10) 1_545 13_456
Al3 Al1 Al2 177.18(10) 1_545 13_456
Li2 Al1 Al2 104.86(15) 13_556 13_456
Al2 Al1 Al2 104.86(15) 13_556 13_456
Li2 Al1 Al2 0.00(14) 13_456 13_456
Al1 Al1 Li2 56.95(3) 9 9_556
Al1 Al1 Li2 56.95(3) 9_556 9_556
Al2 Al1 Li2 126.01(8) . 9_556
Li2 Al1 Li2 126.01(8) 1_554 9_556
Al2 Al1 Li2 126.01(8) 1_554 9_556
Li3 Al1 Li2 55.25(8) 1_445 9_556
Al3 Al1 Li2 55.25(8) 1_445 9_556
Li3 Al1 Li2 55.25(8) 1_545 9_556
Al3 Al1 Li2 55.25(8) 1_545 9_556
Li2 Al1 Li2 127.57(7) 13_556 9_556
Al2 Al1 Li2 127.57(7) 13_556 9_556
Li2 Al1 Li2 127.57(7) 13_456 9_556
Al2 Al1 Li2 127.57(7) 13_456 9_556
Al1 Al1 Al2 56.95(3) 9 9_556
Al1 Al1 Al2 56.95(3) 9_556 9_556
Al2 Al1 Al2 126.01(8) . 9_556
Li2 Al1 Al2 126.01(8) 1_554 9_556
Al2 Al1 Al2 126.01(8) 1_554 9_556
Li3 Al1 Al2 55.25(8) 1_445 9_556
Al3 Al1 Al2 55.25(8) 1_445 9_556
Li3 Al1 Al2 55.25(8) 1_545 9_556
Al3 Al1 Al2 55.25(8) 1_545 9_556
Li2 Al1 Al2 127.57(7) 13_556 9_556
Al2 Al1 Al2 127.57(7) 13_556 9_556
Li2 Al1 Al2 127.57(7) 13_456 9_556
Al2 Al1 Al2 127.57(7) 13_456 9_556
Li2 Al1 Al2 0.0 9_556 9_556
Al1 Al1 Li3 127.39(6) 9 9_666
Al1 Al1 Li3 56.30(6) 9_556 9_666
Al2 Al1 Li3 53.91(7) . 9_666
Li2 Al1 Li3 122.18(7) 1_554 9_666
Al2 Al1 Li3 122.18(7) 1_554 9_666
Li3 Al1 Li3 128.18(3) 1_445 9_666
Al3 Al1 Li3 128.18(3) 1_445 9_666
Li3 Al1 Li3 55.70(10) 1_545 9_666
Al3 Al1 Li3 55.70(10) 1_545 9_666
Li2 Al1 Li3 53.18(7) 13_556 9_666
Al2 Al1 Li3 53.18(7) 13_556 9_666
Li2 Al1 Li3 122.73(8) 13_456 9_666
Al2 Al1 Li3 122.73(8) 13_456 9_666
Li2 Al1 Li3 92.75(8) 9_556 9_666
Al2 Al1 Li3 92.75(8) 9_556 9_666
Al1 Al1 Al3 127.39(6) 9 9_666
Al1 Al1 Al3 56.30(6) 9_556 9_666
Al2 Al1 Al3 53.91(7) . 9_666
Li2 Al1 Al3 122.18(7) 1_554 9_666
Al2 Al1 Al3 122.18(7) 1_554 9_666
Li3 Al1 Al3 128.18(3) 1_445 9_666
Al3 Al1 Al3 128.18(3) 1_445 9_666
Li3 Al1 Al3 55.70(10) 1_545 9_666
Al3 Al1 Al3 55.70(10) 1_545 9_666
Li2 Al1 Al3 53.18(7) 13_556 9_666
Al2 Al1 Al3 53.18(7) 13_556 9_666
Li2 Al1 Al3 122.73(8) 13_456 9_666
Al2 Al1 Al3 122.73(8) 13_456 9_666
Li2 Al1 Al3 92.75(8) 9_556 9_666
Al2 Al1 Al3 92.75(8) 9_556 9_666
Li3 Al1 Al3 0.00(16) 9_666 9_666
Al1 Al1 Li3 56.30(6) 9 9_565
Al1 Al1 Li3 127.39(6) 9_556 9_565
Al2 Al1 Li3 122.18(7) . 9_565
Li2 Al1 Li3 53.91(7) 1_554 9_565
Al2 Al1 Li3 53.91(7) 1_554 9_565
Li3 Al1 Li3 55.70(10) 1_445 9_565
Al3 Al1 Li3 55.70(10) 1_445 9_565
Li3 Al1 Li3 128.18(3) 1_545 9_565
Al3 Al1 Li3 128.18(3) 1_545 9_565
Li2 Al1 Li3 122.73(8) 13_556 9_565
Al2 Al1 Li3 122.73(8) 13_556 9_565
Li2 Al1 Li3 53.18(7) 13_456 9_565
Al2 Al1 Li3 53.18(7) 13_456 9_565
Li2 Al1 Li3 92.75(8) 9_556 9_565
Al2 Al1 Li3 92.75(8) 9_556 9_565
Li3 Al1 Li3 174.50(16) 9_666 9_565
Al3 Al1 Li3 174.50(16) 9_666 9_565
Al1 Al1 Al3 56.30(6) 9 9_565
Al1 Al1 Al3 127.39(6) 9_556 9_565
Al2 Al1 Al3 122.18(7) . 9_565
Li2 Al1 Al3 53.91(7) 1_554 9_565
Al2 Al1 Al3 53.91(7) 1_554 9_565
Li3 Al1 Al3 55.70(10) 1_445 9_565
Al3 Al1 Al3 55.70(10) 1_445 9_565
Li3 Al1 Al3 128.18(3) 1_545 9_565
Al3 Al1 Al3 128.18(3) 1_545 9_565
Li2 Al1 Al3 122.73(8) 13_556 9_565
Al2 Al1 Al3 122.73(8) 13_556 9_565
Li2 Al1 Al3 53.18(7) 13_456 9_565
Al2 Al1 Al3 53.18(7) 13_456 9_565
Li2 Al1 Al3 92.75(8) 9_556 9_565
Al2 Al1 Al3 92.75(8) 9_556 9_565
Li3 Al1 Al3 174.50(16) 9_666 9_565
Al3 Al1 Al3 174.50(16) 9_666 9_565
Li3 Al1 Al3 0.0 9_565 9_565
Al1 Al1 Li3 127.39(6) 9 9_566
Al1 Al1 Li3 56.30(6) 9_556 9_566
Al2 Al1 Li3 53.91(7) . 9_566
Li2 Al1 Li3 122.18(7) 1_554 9_566
Al2 Al1 Li3 122.18(7) 1_554 9_566
Li3 Al1 Li3 55.70(10) 1_445 9_566
Al3 Al1 Li3 55.70(10) 1_445 9_566
Li3 Al1 Li3 128.18(3) 1_545 9_566
Al3 Al1 Li3 128.18(3) 1_545 9_566
Li2 Al1 Li3 122.73(8) 13_556 9_566
Al2 Al1 Li3 122.73(8) 13_556 9_566
Li2 Al1 Li3 53.18(7) 13_456 9_566
Al2 Al1 Li3 53.18(7) 13_456 9_566
Li2 Al1 Li3 92.75(8) 9_556 9_566
Al2 Al1 Li3 92.75(8) 9_556 9_566
Li3 Al1 Li3 91.96(3) 9_666 9_566
Al3 Al1 Li3 91.96(3) 9_666 9_566
Li3 Al1 Li3 87.77(3) 9_565 9_566
Al3 Al1 Li3 87.77(3) 9_565 9_566
Al1 Al1 Al3 127.39(6) 9 9_566
Al1 Al1 Al3 56.30(6) 9_556 9_566
Al2 Al1 Al3 53.91(7) . 9_566
Li2 Al1 Al3 122.18(7) 1_554 9_566
Al2 Al1 Al3 122.18(7) 1_554 9_566
Li3 Al1 Al3 55.70(10) 1_445 9_566
Al3 Al1 Al3 55.70(10) 1_445 9_566
Li3 Al1 Al3 128.18(3) 1_545 9_566
Al3 Al1 Al3 128.18(3) 1_545 9_566
Li2 Al1 Al3 122.73(8) 13_556 9_566
Al2 Al1 Al3 122.73(8) 13_556 9_566
Li2 Al1 Al3 53.18(7) 13_456 9_566
Al2 Al1 Al3 53.18(7) 13_456 9_566
Li2 Al1 Al3 92.75(8) 9_556 9_566
Al2 Al1 Al3 92.75(8) 9_556 9_566
Li3 Al1 Al3 91.96(3) 9_666 9_566
Al3 Al1 Al3 91.96(3) 9_666 9_566
Li3 Al1 Al3 87.77(3) 9_565 9_566
Al3 Al1 Al3 87.77(3) 9_565 9_566
Li3 Al1 Al3 0.00(16) 9_566 9_566
Al1 Al1 Li3 56.30(6) 9 9_665
Al1 Al1 Li3 127.39(6) 9_556 9_665
Al2 Al1 Li3 122.18(7) . 9_665
Li2 Al1 Li3 53.91(7) 1_554 9_665
Al2 Al1 Li3 53.91(7) 1_554 9_665
Li3 Al1 Li3 128.18(3) 1_445 9_665
Al3 Al1 Li3 128.18(3) 1_445 9_665
Li3 Al1 Li3 55.70(10) 1_545 9_665
Al3 Al1 Li3 55.70(10) 1_545 9_665
Li2 Al1 Li3 53.18(7) 13_556 9_665
Al2 Al1 Li3 53.18(7) 13_556 9_665
Li2 Al1 Li3 122.73(8) 13_456 9_665
Al2 Al1 Li3 122.73(8) 13_456 9_665
Li2 Al1 Li3 92.75(8) 9_556 9_665
Al2 Al1 Li3 92.75(8) 9_556 9_665
Li3 Al1 Li3 87.77(3) 9_666 9_665
Al3 Al1 Li3 87.77(3) 9_666 9_665
Li3 Al1 Li3 91.96(3) 9_565 9_665
Al3 Al1 Li3 91.96(3) 9_565 9_665
Li3 Al1 Li3 174.50(16) 9_566 9_665
Al3 Al1 Li3 174.50(16) 9_566 9_665
Al1 Al1 Al3 56.30(6) 9 9_665
Al1 Al1 Al3 127.39(6) 9_556 9_665
Al2 Al1 Al3 122.18(7) . 9_665
Li2 Al1 Al3 53.91(7) 1_554 9_665
Al2 Al1 Al3 53.91(7) 1_554 9_665
Li3 Al1 Al3 128.18(3) 1_445 9_665
Al3 Al1 Al3 128.18(3) 1_445 9_665
Li3 Al1 Al3 55.70(10) 1_545 9_665
Al3 Al1 Al3 55.70(10) 1_545 9_665
Li2 Al1 Al3 53.18(7) 13_556 9_665
Al2 Al1 Al3 53.18(7) 13_556 9_665
Li2 Al1 Al3 122.73(8) 13_456 9_665
Al2 Al1 Al3 122.73(8) 13_456 9_665
Li2 Al1 Al3 92.75(8) 9_556 9_665
Al2 Al1 Al3 92.75(8) 9_556 9_665
Li3 Al1 Al3 87.77(3) 9_666 9_665
Al3 Al1 Al3 87.77(3) 9_666 9_665
Li3 Al1 Al3 91.96(3) 9_565 9_665
Al3 Al1 Al3 91.96(3) 9_565 9_665
Li3 Al1 Al3 174.50(16) 9_566 9_665
Al3 Al1 Al3 174.50(16) 9_566 9_665
Li3 Al1 Al3 0.0 9_665 9_665
Al1 Al1 Li3 123.05(3) 9 5_445
Al1 Al1 Li3 123.05(3) 9_556 5_445
Al2 Al1 Li3 53.99(8) . 5_445
Li2 Al1 Li3 53.99(8) 1_554 5_445
Al2 Al1 Li3 53.99(8) 1_554 5_445
Li3 Al1 Li3 124.75(8) 1_445 5_445
Al3 Al1 Li3 124.75(8) 1_445 5_445
Li3 Al1 Li3 124.75(8) 1_545 5_445
Al3 Al1 Li3 124.75(8) 1_545 5_445
Li2 Al1 Li3 52.43(7) 13_556 5_445
Al2 Al1 Li3 52.43(7) 13_556 5_445
Li2 Al1 Li3 52.43(7) 13_456 5_445
Al2 Al1 Li3 52.43(7) 13_456 5_445
Li2 Al1 Li3 180.0 9_556 5_445
Al2 Al1 Li3 180.0 9_556 5_445
Li3 Al1 Li3 87.25(8) 9_666 5_445
Al3 Al1 Li3 87.25(8) 9_666 5_445
Li3 Al1 Li3 87.25(8) 9_565 5_445
Al3 Al1 Li3 87.25(8) 9_565 5_445
Li3 Al1 Li3 87.25(8) 9_566 5_445
Al3 Al1 Li3 87.25(8) 9_566 5_445
Li3 Al1 Li3 87.25(8) 9_665 5_445
Al3 Al1 Li3 87.25(8) 9_665 5_445
Al1 Al1 Al3 123.05(3) 9 5_445
Al1 Al1 Al3 123.05(3) 9_556 5_445
Al2 Al1 Al3 53.99(8) . 5_445
Li2 Al1 Al3 53.99(8) 1_554 5_445
Al2 Al1 Al3 53.99(8) 1_554 5_445
Li3 Al1 Al3 124.75(8) 1_445 5_445
Al3 Al1 Al3 124.75(8) 1_445 5_445
Li3 Al1 Al3 124.75(8) 1_545 5_445
Al3 Al1 Al3 124.75(8) 1_545 5_445
Li2 Al1 Al3 52.43(7) 13_556 5_445
Al2 Al1 Al3 52.43(7) 13_556 5_445
Li2 Al1 Al3 52.43(7) 13_456 5_445
Al2 Al1 Al3 52.43(7) 13_456 5_445
Li2 Al1 Al3 180.0 9_556 5_445
Al2 Al1 Al3 180.0 9_556 5_445
Li3 Al1 Al3 87.25(8) 9_666 5_445
Al3 Al1 Al3 87.25(8) 9_666 5_445
Li3 Al1 Al3 87.25(8) 9_565 5_445
Al3 Al1 Al3 87.25(8) 9_565 5_445
Li3 Al1 Al3 87.25(8) 9_566 5_445
Al3 Al1 Al3 87.25(8) 9_566 5_445
Li3 Al1 Al3 87.25(8) 9_665 5_445
Al3 Al1 Al3 87.25(8) 9_665 5_445
Li3 Al1 Al3 0.0 5_445 5_445
Al1 Al1 Al1 33.05(3) 9 1_554
Al1 Al1 Al1 146.95(3) 9_556 1_554
Al2 Al1 Al1 143.99(8) . 1_554
Li2 Al1 Al1 36.01(8) 1_554 1_554
Al2 Al1 Al1 36.01(8) 1_554 1_554
Li3 Al1 Al1 90.0 1_445 1_554
Al3 Al1 Al1 90.0 1_445 1_554
Li3 Al1 Al1 90.0 1_545 1_554
Al3 Al1 Al1 90.0 1_545 1_554
Li2 Al1 Al1 90.0 13_556 1_554
Al2 Al1 Al1 90.0 13_556 1_554
Li2 Al1 Al1 90.0 13_456 1_554
Al2 Al1 Al1 90.0 13_456 1_554
Li2 Al1 Al1 90.0 9_556 1_554
Al2 Al1 Al1 90.0 9_556 1_554
Li3 Al1 Al1 133.886(15) 9_666 1_554
Al3 Al1 Al1 133.886(15) 9_666 1_554
Li3 Al1 Al1 46.114(15) 9_565 1_554
Al3 Al1 Al1 46.114(15) 9_565 1_554
Li3 Al1 Al1 133.886(15) 9_566 1_554
Al3 Al1 Al1 133.886(15) 9_566 1_554
Li3 Al1 Al1 46.114(15) 9_665 1_554
Al3 Al1 Al1 46.114(15) 9_665 1_554
Li3 Al1 Al1 90.0 5_445 1_554
Al3 Al1 Al1 90.0 5_445 1_554
Al1 Al1 Al1 146.95(3) 9 1_556
Al1 Al1 Al1 33.05(3) 9_556 1_556
Al2 Al1 Al1 36.01(8) . 1_556
Li2 Al1 Al1 143.99(8) 1_554 1_556
Al2 Al1 Al1 143.99(8) 1_554 1_556
Li3 Al1 Al1 90.0 1_445 1_556
Al3 Al1 Al1 90.0 1_445 1_556
Li3 Al1 Al1 90.0 1_545 1_556
Al3 Al1 Al1 90.0 1_545 1_556
Li2 Al1 Al1 90.0 13_556 1_556
Al2 Al1 Al1 90.0 13_556 1_556
Li2 Al1 Al1 90.0 13_456 1_556
Al2 Al1 Al1 90.0 13_456 1_556
Li2 Al1 Al1 90.0 9_556 1_556
Al2 Al1 Al1 90.0 9_556 1_556
Li3 Al1 Al1 46.114(15) 9_666 1_556
Al3 Al1 Al1 46.114(15) 9_666 1_556
Li3 Al1 Al1 133.886(15) 9_565 1_556
Al3 Al1 Al1 133.886(15) 9_565 1_556
Li3 Al1 Al1 46.114(15) 9_566 1_556
Al3 Al1 Al1 46.114(15) 9_566 1_556
Li3 Al1 Al1 133.886(15) 9_665 1_556
Al3 Al1 Al1 133.886(15) 9_665 1_556
Li3 Al1 Al1 90.0 5_445 1_556
Al3 Al1 Al1 90.0 5_445 1_556
Al1 Al1 Al1 180.00(2) 1_554 1_556
Al1 Al1 Li2 37.166(19) 9 5_444
Al1 Al1 Li2 91.35(5) 9_556 5_444
Al2 Al1 Li2 144.36(4) . 5_444
Li2 Al1 Li2 91.20(4) 1_554 5_444
Al2 Al1 Li2 91.20(4) 1_554 5_444
Li3 Al1 Li2 34.78(4) 1_445 5_444
Al3 Al1 Li2 34.78(4) 1_445 5_444
Li3 Al1 Li2 90.74(9) 1_545 5_444
Al3 Al1 Li2 90.74(9) 1_545 5_444
Li2 Al1 Li2 146.59(4) 13_556 5_444
Al2 Al1 Li2 146.59(4) 13_556 5_444
Li2 Al1 Li2 91.71(10) 13_456 5_444
Al2 Al1 Li2 91.71(10) 13_456 5_444
Li2 Al1 Li2 44.85(4) 9_556 5_444
Al2 Al1 Li2 44.85(4) 9_556 5_444
Li3 Al1 Li2 137.60(9) 9_666 5_444
Al3 Al1 Li2 137.60(9) 9_666 5_444
Li3 Al1 Li2 47.90(10) 9_565 5_444
Al3 Al1 Li2 47.90(10) 9_565 5_444
Li3 Al1 Li2 90.47(6) 9_566 5_444
Al3 Al1 Li2 90.47(6) 9_566 5_444
Li3 Al1 Li2 93.43(6) 9_665 5_444
Al3 Al1 Li2 93.43(6) 9_665 5_444
Li3 Al1 Li2 135.15(4) 5_445 5_444
Al3 Al1 Li2 135.15(4) 5_445 5_444
Al1 Al1 Li2 60.70(3) 1_554 5_444
Al1 Al1 Li2 119.30(3) 1_556 5_444
Al1 Al1 Al2 37.166(19) 9 5_444
Al1 Al1 Al2 91.35(5) 9_556 5_444
Al2 Al1 Al2 144.36(4) . 5_444
Li2 Al1 Al2 91.20(4) 1_554 5_444
Al2 Al1 Al2 91.20(4) 1_554 5_444
Li3 Al1 Al2 34.78(4) 1_445 5_444
Al3 Al1 Al2 34.78(4) 1_445 5_444
Li3 Al1 Al2 90.74(9) 1_545 5_444
Al3 Al1 Al2 90.74(9) 1_545 5_444
Li2 Al1 Al2 146.59(4) 13_556 5_444
Al2 Al1 Al2 146.59(4) 13_556 5_444
Li2 Al1 Al2 91.71(10) 13_456 5_444
Al2 Al1 Al2 91.71(10) 13_456 5_444
Li2 Al1 Al2 44.85(4) 9_556 5_444
Al2 Al1 Al2 44.85(4) 9_556 5_444
Li3 Al1 Al2 137.60(9) 9_666 5_444
Al3 Al1 Al2 137.60(9) 9_666 5_444
Li3 Al1 Al2 47.90(10) 9_565 5_444
Al3 Al1 Al2 47.90(10) 9_565 5_444
Li3 Al1 Al2 90.47(6) 9_566 5_444
Al3 Al1 Al2 90.47(6) 9_566 5_444
Li3 Al1 Al2 93.43(6) 9_665 5_444
Al3 Al1 Al2 93.43(6) 9_665 5_444
Li3 Al1 Al2 135.15(4) 5_445 5_444
Al3 Al1 Al2 135.15(4) 5_445 5_444
Al1 Al1 Al2 60.70(3) 1_554 5_444
Al1 Al1 Al2 119.30(3) 1_556 5_444
Li2 Al1 Al2 0.00(8) 5_444 5_444
Li3 Al2 Al3 0.00(16) 9_566 9_566
Li3 Al2 Li3 115.3(2) 9_566 9_666
Al3 Al2 Li3 115.3(2) 9_566 9_666
Li3 Al2 Al3 115.3(2) 9_566 9_666
Al3 Al2 Al3 115.3(2) 9_566 9_666
Li3 Al2 Al3 0.00(16) 9_666 9_666
Li3 Al2 Al1 71.66(9) 9_566 .
Al3 Al2 Al1 71.66(9) 9_566 .
Li3 Al2 Al1 71.66(9) 9_666 .
Al3 Al2 Al1 71.66(9) 9_666 .
Li3 Al2 Al1 71.66(9) 9_566 1_556
Al3 Al2 Al1 71.66(9) 9_566 1_556
Li3 Al2 Al1 71.66(9) 9_666 1_556
Al3 Al2 Al1 71.66(9) 9_666 1_556
Al1 Al2 Al1 107.99(16) . 1_556
Li3 Al2 Li3 108.38(8) 9_566 5_446
Al3 Al2 Li3 108.38(8) 9_566 5_446
Li3 Al2 Li3 108.38(8) 9_666 5_446
Al3 Al2 Li3 108.38(8) 9_666 5_446
Al1 Al2 Li3 179.92(17) . 5_446
Al1 Al2 Li3 72.09(8) 1_556 5_446
Li3 Al2 Al3 108.38(8) 9_566 5_446
Al3 Al2 Al3 108.38(8) 9_566 5_446
Li3 Al2 Al3 108.38(8) 9_666 5_446
Al3 Al2 Al3 108.38(8) 9_666 5_446
Al1 Al2 Al3 179.92(17) . 5_446
Al1 Al2 Al3 72.09(8) 1_556 5_446
Li3 Al2 Al3 0.00(15) 5_446 5_446
Li3 Al2 Li3 108.38(8) 9_566 5_445
Al3 Al2 Li3 108.38(8) 9_566 5_445
Li3 Al2 Li3 108.38(8) 9_666 5_445
Al3 Al2 Li3 108.38(8) 9_666 5_445
Al1 Al2 Li3 72.09(8) . 5_445
Al1 Al2 Li3 179.92(17) 1_556 5_445
Li3 Al2 Li3 107.8(2) 5_446 5_445
Al3 Al2 Li3 107.8(2) 5_446 5_445
Li3 Al2 Al3 108.38(8) 9_566 5_445
Al3 Al2 Al3 108.38(8) 9_566 5_445
Li3 Al2 Al3 108.38(8) 9_666 5_445
Al3 Al2 Al3 108.38(8) 9_666 5_445
Al1 Al2 Al3 72.09(8) . 5_445
Al1 Al2 Al3 179.92(17) 1_556 5_445
Li3 Al2 Al3 107.8(2) 5_446 5_445
Al3 Al2 Al3 107.8(2) 5_446 5_445
Li3 Al2 Al3 0.00(15) 5_445 5_445
Li3 Al2 Al1 174.80(18) 9_566 13_556
Al3 Al2 Al1 174.80(18) 9_566 13_556
Li3 Al2 Al1 69.94(9) 9_666 13_556
Al3 Al2 Al1 69.94(9) 9_666 13_556
Al1 Al2 Al1 111.00(2) . 13_556
Al1 Al2 Al1 111.00(2) 1_556 13_556
Li3 Al2 Al1 68.95(8) 5_446 13_556
Al3 Al2 Al1 68.95(8) 5_446 13_556
Li3 Al2 Al1 68.95(8) 5_445 13_556
Al3 Al2 Al1 68.95(8) 5_445 13_556
Li3 Al2 Al1 69.94(9) 9_566 13_456
Al3 Al2 Al1 69.94(9) 9_566 13_456
Li3 Al2 Al1 174.80(18) 9_666 13_456
Al3 Al2 Al1 174.80(18) 9_666 13_456
Al1 Al2 Al1 111.00(2) . 13_456
Al1 Al2 Al1 111.00(2) 1_556 13_456
Li3 Al2 Al1 68.95(8) 5_446 13_456
Al3 Al2 Al1 68.95(8) 5_446 13_456
Li3 Al2 Al1 68.95(8) 5_445 13_456
Al3 Al2 Al1 68.95(8) 5_445 13_456
Al1 Al2 Al1 104.86(15) 13_556 13_456
Li2 Al3 Al2 0.0 9_566 9_566
Li2 Al3 Li2 115.3(2) 9_566 9_666
Al2 Al3 Li2 115.3(2) 9_566 9_666
Li2 Al3 Al2 115.3(2) 9_566 9_666
Al2 Al3 Al2 115.3(2) 9_566 9_666
Li2 Al3 Al2 0.00(16) 9_666 9_666
Li2 Al3 Li2 71.62(8) 9_566 5_554
Al2 Al3 Li2 71.62(8) 9_566 5_554
Li2 Al3 Li2 71.62(8) 9_666 5_554
Al2 Al3 Li2 71.62(8) 9_666 5_554
Li2 Al3 Al2 71.62(8) 9_566 5_554
Al2 Al3 Al2 71.62(8) 9_566 5_554
Li2 Al3 Al2 71.62(8) 9_666 5_554
Al2 Al3 Al2 71.62(8) 9_666 5_554
Li2 Al3 Al2 0.00(15) 5_554 5_554
Li2 Al3 Li2 71.62(8) 9_566 5
Al2 Al3 Li2 71.62(8) 9_566 5
Li2 Al3 Li2 71.62(8) 9_666 5
Al2 Al3 Li2 71.62(8) 9_666 5
Li2 Al3 Li2 107.8(2) 5_554 5
Al2 Al3 Li2 107.8(2) 5_554 5
Li2 Al3 Al2 71.62(8) 9_566 5
Al2 Al3 Al2 71.62(8) 9_566 5
Li2 Al3 Al2 71.62(8) 9_666 5
Al2 Al3 Al2 71.62(8) 9_666 5
Li2 Al3 Al2 107.8(2) 5_554 5
Al2 Al3 Al2 107.8(2) 5_554 5
Li2 Al3 Al2 0.00(15) 5 5
Li2 Al3 Al1 177.61(19) 9_566 1_665
Al2 Al3 Al1 177.61(19) 9_566 1_665
Li2 Al3 Al1 67.12(9) 9_666 1_665
Al2 Al3 Al1 67.12(9) 9_666 1_665
Li2 Al3 Al1 109.62(4) 5_554 1_665
Al2 Al3 Al1 109.62(4) 5_554 1_665
Li2 Al3 Al1 109.62(4) 5 1_665
Al2 Al3 Al1 109.62(4) 5 1_665
Li2 Al3 Al1 67.12(9) 9_566 1_565
Al2 Al3 Al1 67.12(9) 9_566 1_565
Li2 Al3 Al1 177.61(19) 9_666 1_565
Al2 Al3 Al1 177.61(19) 9_666 1_565
Li2 Al3 Al1 109.62(4) 5_554 1_565
Al2 Al3 Al1 109.62(4) 5_554 1_565
Li2 Al3 Al1 109.62(4) 5 1_565
Al2 Al3 Al1 109.62(4) 5 1_565
Al1 Al3 Al1 110.49(16) 1_665 1_565
Li2 Al3 Li3 109.37(5) 9_566 9_676
Al2 Al3 Li3 109.37(5) 9_566 9_676
Li2 Al3 Li3 109.37(5) 9_666 9_676
Al2 Al3 Li3 109.37(5) 9_666 9_676
Li2 Al3 Li3 177.8(2) 5_554 9_676
Al2 Al3 Li3 177.8(2) 5_554 9_676
Li2 Al3 Li3 74.36(11) 5 9_676
Al2 Al3 Li3 74.36(11) 5 9_676
Al1 Al3 Li3 69.32(11) 1_665 9_676
Al1 Al3 Li3 69.32(11) 1_565 9_676
Li2 Al3 Al3 109.37(5) 9_566 9_676
Al2 Al3 Al3 109.37(5) 9_566 9_676
Li2 Al3 Al3 109.37(5) 9_666 9_676
Al2 Al3 Al3 109.37(5) 9_666 9_676
Li2 Al3 Al3 177.8(2) 5_554 9_676
Al2 Al3 Al3 177.8(2) 5_554 9_676
Li2 Al3 Al3 74.36(11) 5 9_676
Al2 Al3 Al3 74.36(11) 5 9_676
Al1 Al3 Al3 69.32(11) 1_665 9_676
Al1 Al3 Al3 69.32(11) 1_565 9_676
Li3 Al3 Al3 0.0 9_676 9_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 Al1 2.6783(12) 9
Al1 Al1 2.6783(12) 9_556
Al1 Al2 2.775(3) .
Al1 Li2 2.775(3) 1_554
Al1 Al2 2.775(3) 1_554
Al1 Li3 2.835(3) 1_445
Al1 Al3 2.835(3) 1_445
Al1 Li3 2.835(3) 1_545
Al1 Al3 2.835(3) 1_545
Al1 Li2 2.938(3) 13_556
Al1 Al2 2.938(3) 13_556
Al1 Li2 2.938(3) 13_456
Al1 Al2 2.938(3) 13_456
Al1 Li2 3.092(5) 9_556
Al1 Al2 3.092(5) 9_556
Al1 Li3 3.2386(8) 9_666
Al1 Al3 3.2386(8) 9_666
Al1 Li3 3.2386(8) 9_565
Al1 Al3 3.2386(8) 9_565
Al1 Li3 3.2386(8) 9_566
Al1 Al3 3.2386(8) 9_566
Al1 Li3 3.2386(8) 9_665
Al1 Al3 3.2386(8) 9_665
Al1 Li3 3.268(5) 5_445
Al1 Al3 3.268(5) 5_445
Al1 Al1 4.4901(16) 1_554
Al1 Al1 4.4901(16) 1_556
Al1 Li2 4.587(4) 5_444
Al1 Al2 4.587(4) 5_444
Al2 Li3 2.757(4) 9_566
Al2 Al3 2.757(4) 9_566
Al2 Li3 2.757(4) 9_666
Al2 Al3 2.757(4) 9_666
Al2 Al1 2.775(3) 1_556
Al2 Li3 2.778(4) 5_446
Al2 Al3 2.778(4) 5_446
Al2 Li3 2.778(4) 5_445
Al2 Al3 2.778(4) 5_445
Al2 Al1 2.938(3) 13_556
Al2 Al1 2.938(3) 13_456
Al3 Li2 2.757(4) 9_566
Al3 Al2 2.757(4) 9_566
Al3 Li2 2.757(4) 9_666
Al3 Al2 2.757(4) 9_666
Al3 Li2 2.778(4) 5_554
Al3 Al2 2.778(4) 5_554
Al3 Li2 2.778(4) 5
Al3 Al2 2.778(4) 5
Al3 Al1 2.835(3) 1_665
Al3 Al1 2.835(3) 1_565
Al3 Li3 2.860(6) 9_676
Al3 Al3 2.860(6) 9_676
