#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/13/4311322.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_4311322
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            'Al1.45 Mg0.55 Sr'
_chemical_formula_weight         141.35
_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            8
_cell_length_a                   6.0977(14)
_cell_length_b                   6.0977(14)
_cell_length_c                   19.815(6)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.43
_cell_measurement_theta_min      3.42
_cell_volume                     638.1(3)
_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)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0253
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         3.86
_diffrn_standards_interval_count 6.0
_exptl_absorpt_coefficient_mu    17.40
_exptl_absorpt_correction_T_max  0.1668
_exptl_absorpt_correction_T_min  0.1043,
_exptl_absorpt_correction_type   'numerical (X-shape, (Stoe & Cie, 1997))'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    2.95
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle-like shape'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0169
_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)+(0.0144P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                226
_reflns_number_total             328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0400235_5.cif
_cod_data_source_block           SrMg0.55Al1.45
_cod_depositor_comments
;
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        638.0(3)
_cod_original_formula_sum        SrMg0.55Al1.45
_cod_database_code               4311322
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
Sr1 Sr 0.0000 0.0000 0.40367(3) 0.01278(15) Uani 2.00 6 d SP . .
Sr2 Sr 0.3333 0.6667 0.34185(3) 0.01233(14) Uani 2.00 6 d SP . .
Al1 Al 0.3333 0.6667 0.63400(9) 0.0168(4) Uani 2.00 6 d SP . .
Al2 Al 0.3285(4) 0.16426(18) 0.2500 0.0146(3) Uani 2.00 4 d SP . .
MG1 Al 0.0000 0.5000 0.5000 0.0206(4) Uani 2.00 4 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 '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
Al2 Sr1 Al2 50.77(5) 3 2 ?
Al2 Sr1 Al2 50.77(5) 3 . ?
Al2 Sr1 Al2 50.77(5) 2 . ?
Al2 Sr1 MG1 145.53(2) 3 2_665 ?
Al2 Sr1 MG1 117.455(15) 2 2_665 ?
Al2 Sr1 MG1 95.61(3) . 2_665 ?
Al2 Sr1 MG1 117.455(15) 3 3 ?
Al2 Sr1 MG1 145.53(2) 2 3 ?
Al2 Sr1 MG1 95.61(3) . 3 ?
MG1 Sr1 MG1 50.149(8) 2_665 3 ?
Al2 Sr1 MG1 145.53(2) 3 . ?
Al2 Sr1 MG1 95.61(3) 2 . ?
Al2 Sr1 MG1 117.455(15) . . ?
MG1 Sr1 MG1 50.149(8) 2_665 . ?
MG1 Sr1 MG1 94.452(18) 3 . ?
Al2 Sr1 MG1 95.61(3) 3 2 ?
Al2 Sr1 MG1 117.455(15) 2 2 ?
Al2 Sr1 MG1 145.53(2) . 2 ?
MG1 Sr1 MG1 115.90(3) 2_665 2 ?
MG1 Sr1 MG1 94.452(18) 3 2 ?
MG1 Sr1 MG1 94.452(18) . 2 ?
Al2 Sr1 MG1 117.455(15) 3 3_455 ?
Al2 Sr1 MG1 95.61(3) 2 3_455 ?
Al2 Sr1 MG1 145.53(2) . 3_455 ?
MG1 Sr1 MG1 94.452(18) 2_665 3_455 ?
MG1 Sr1 MG1 115.90(3) 3 3_455 ?
MG1 Sr1 MG1 50.149(8) . 3_455 ?
MG1 Sr1 MG1 50.149(8) 2 3_455 ?
Al2 Sr1 MG1 95.61(3) 3 1_545 ?
Al2 Sr1 MG1 145.53(2) 2 1_545 ?
Al2 Sr1 MG1 117.455(15) . 1_545 ?
MG1 Sr1 MG1 94.452(18) 2_665 1_545 ?
MG1 Sr1 MG1 50.149(8) 3 1_545 ?
MG1 Sr1 MG1 115.90(3) . 1_545 ?
MG1 Sr1 MG1 50.149(8) 2 1_545 ?
MG1 Sr1 MG1 94.452(18) 3_455 1_545 ?
Al2 Sr1 Al1 93.55(3) 3 13_566 ?
Al2 Sr1 Al1 48.36(4) 2 13_566 ?
Al2 Sr1 Al1 93.55(3) . 13_566 ?
MG1 Sr1 Al1 96.318(17) 2_665 13_566 ?
MG1 Sr1 Al1 145.91(2) 3 13_566 ?
MG1 Sr1 Al1 52.55(3) . 13_566 ?
MG1 Sr1 Al1 96.318(17) 2 13_566 ?
MG1 Sr1 Al1 52.55(3) 3_455 13_566 ?
MG1 Sr1 Al1 145.91(2) 1_545 13_566 ?
Al2 Sr1 Al1 48.36(4) 3 13_556 ?
Al2 Sr1 Al1 93.55(3) 2 13_556 ?
Al2 Sr1 Al1 93.55(3) . 13_556 ?
MG1 Sr1 Al1 145.91(2) 2_665 13_556 ?
MG1 Sr1 Al1 96.318(17) 3 13_556 ?
MG1 Sr1 Al1 145.91(2) . 13_556 ?
MG1 Sr1 Al1 52.55(3) 2 13_556 ?
MG1 Sr1 Al1 96.318(17) 3_455 13_556 ?
MG1 Sr1 Al1 52.55(3) 1_545 13_556 ?
Al1 Sr1 Al1 115.82(2) 13_566 13_556 ?
Al2 Sr1 Al1 93.55(3) 3 13_666 ?
Al2 Sr1 Al1 93.55(3) 2 13_666 ?
Al2 Sr1 Al1 48.36(4) . 13_666 ?
MG1 Sr1 Al1 52.55(3) 2_665 13_666 ?
MG1 Sr1 Al1 52.55(3) 3 13_666 ?
MG1 Sr1 Al1 96.318(17) . 13_666 ?
MG1 Sr1 Al1 145.91(2) 2 13_666 ?
MG1 Sr1 Al1 145.91(2) 3_455 13_666 ?
MG1 Sr1 Al1 96.318(17) 1_545 13_666 ?
Al1 Sr1 Al1 115.82(2) 13_566 13_666 ?
Al1 Sr1 Al1 115.82(2) 13_556 13_666 ?
Al2 Sr2 Al2 96.081(17) 3_565 2_665 ?
Al2 Sr2 Al2 51.64(6) 3_565 2 ?
Al2 Sr2 Al2 118.33(3) 2_665 2 ?
Al2 Sr2 Al2 96.081(17) 3_565 . ?
Al2 Sr2 Al2 96.081(17) 2_665 . ?
Al2 Sr2 Al2 50.06(6) 2 . ?
Al2 Sr2 Al2 50.06(6) 3_565 1_565 ?
Al2 Sr2 Al2 51.64(6) 2_665 1_565 ?
Al2 Sr2 Al2 96.081(17) 2 1_565 ?
Al2 Sr2 Al2 118.33(3) . 1_565 ?
Al2 Sr2 Al2 118.33(3) 3_565 3_665 ?
Al2 Sr2 Al2 50.06(6) 2_665 3_665 ?
Al2 Sr2 Al2 96.081(17) 2 3_665 ?
Al2 Sr2 Al2 51.64(6) . 3_665 ?
Al2 Sr2 Al2 96.081(17) 1_565 3_665 ?
Al2 Sr2 Al1 93.55(3) 3_565 13_676 ?
Al2 Sr2 Al1 48.38(3) 2_665 13_676 ?
Al2 Sr2 Al1 144.04(4) 2 13_676 ?
Al2 Sr2 Al1 144.04(4) . 13_676 ?
Al2 Sr2 Al1 48.38(3) 1_565 13_676 ?
Al2 Sr2 Al1 93.55(3) 3_665 13_676 ?
Al2 Sr2 Al1 48.38(3) 3_565 13_566 ?
Al2 Sr2 Al1 144.04(4) 2_665 13_566 ?
Al2 Sr2 Al1 48.38(3) 2 13_566 ?
Al2 Sr2 Al1 93.55(3) . 13_566 ?
Al2 Sr2 Al1 93.55(3) 1_565 13_566 ?
Al2 Sr2 Al1 144.04(4) 3_665 13_566 ?
Al1 Sr2 Al1 118.215(15) 13_676 13_566 ?
Al2 Sr2 Al1 144.04(4) 3_565 13_666 ?
Al2 Sr2 Al1 93.55(3) 2_665 13_666 ?
Al2 Sr2 Al1 93.55(3) 2 13_666 ?
Al2 Sr2 Al1 48.38(3) . 13_666 ?
Al2 Sr2 Al1 144.04(4) 1_565 13_666 ?
Al2 Sr2 Al1 48.38(3) 3_665 13_666 ?
Al1 Sr2 Al1 118.215(15) 13_676 13_666 ?
Al1 Sr2 Al1 118.215(15) 13_566 13_666 ?
Al2 Sr2 MG1 116.32(2) 3_565 3_565 ?
Al2 Sr2 MG1 94.84(2) 2_665 3_565 ?
Al2 Sr2 MG1 144.371(17) 2 3_565 ?
Al2 Sr2 MG1 144.371(17) . 3_565 ?
Al2 Sr2 MG1 94.84(2) 1_565 3_565 ?
Al2 Sr2 MG1 116.32(2) 3_665 3_565 ?
Al1 Sr2 MG1 52.93(3) 13_676 3_565 ?
Al1 Sr2 MG1 97.19(3) 13_566 3_565 ?
Al1 Sr2 MG1 97.19(3) 13_666 3_565 ?
Al2 Sr2 MG1 94.84(2) 3_565 . ?
Al2 Sr2 MG1 144.371(17) 2_665 . ?
Al2 Sr2 MG1 94.84(2) 2 . ?
Al2 Sr2 MG1 116.32(2) . . ?
Al2 Sr2 MG1 116.32(2) 1_565 . ?
Al2 Sr2 MG1 144.371(17) 3_665 . ?
Al1 Sr2 MG1 97.19(3) 13_676 . ?
Al1 Sr2 MG1 52.93(3) 13_566 . ?
Al1 Sr2 MG1 97.19(3) 13_666 . ?
MG1 Sr2 MG1 50.192(17) 3_565 . ?
Al2 Sr2 MG1 144.371(17) 3_565 2_665 ?
Al2 Sr2 MG1 116.32(2) 2_665 2_665 ?
Al2 Sr2 MG1 116.32(2) 2 2_665 ?
Al2 Sr2 MG1 94.84(2) . 2_665 ?
Al2 Sr2 MG1 144.371(17) 1_565 2_665 ?
Al2 Sr2 MG1 94.84(2) 3_665 2_665 ?
Al1 Sr2 MG1 97.19(3) 13_676 2_665 ?
Al1 Sr2 MG1 97.19(3) 13_566 2_665 ?
Al1 Sr2 MG1 52.93(3) 13_666 2_665 ?
MG1 Sr2 MG1 50.192(17) 3_565 2_665 ?
MG1 Sr2 MG1 50.192(17) . 2_665 ?
Al2 Al1 Al2 64.19(6) 14_566 13_666 ?
Al2 Al1 Al2 64.19(6) 14_566 15_556 ?
Al2 Al1 Al2 64.19(6) 13_666 15_556 ?
Al2 Al1 MG1 119.25(3) 14_566 . ?
Al2 Al1 MG1 175.70(5) 13_666 . ?
Al2 Al1 MG1 119.25(3) 15_556 . ?
Al2 Al1 MG1 119.25(3) 14_566 3_565 ?
Al2 Al1 MG1 119.25(3) 13_666 3_565 ?
Al2 Al1 MG1 175.70(5) 15_556 3_565 ?
MG1 Al1 MG1 57.18(3) . 3_565 ?
Al2 Al1 MG1 175.70(5) 14_566 2_665 ?
Al2 Al1 MG1 119.25(3) 13_666 2_665 ?
Al2 Al1 MG1 119.25(3) 15_556 2_665 ?
MG1 Al1 MG1 57.18(3) . 2_665 ?
MG1 Al1 MG1 57.18(3) 3_565 2_665 ?
Al2 Al1 Sr2 65.77(2) 14_566 13_676 ?
Al2 Al1 Sr2 65.77(2) 13_666 13_676 ?
Al2 Al1 Sr2 120.10(6) 15_556 13_676 ?
MG1 Al1 Sr2 112.71(3) . 13_676 ?
MG1 Al1 Sr2 64.20(2) 3_565 13_676 ?
MG1 Al1 Sr2 112.71(3) 2_665 13_676 ?
Al2 Al1 Sr2 65.77(2) 14_566 13_566 ?
Al2 Al1 Sr2 120.10(6) 13_666 13_566 ?
Al2 Al1 Sr2 65.77(2) 15_556 13_566 ?
MG1 Al1 Sr2 64.20(2) . 13_566 ?
MG1 Al1 Sr2 112.71(3) 3_565 13_566 ?
MG1 Al1 Sr2 112.71(3) 2_665 13_566 ?
Sr2 Al1 Sr2 118.215(15) 13_676 13_566 ?
Al2 Al1 Sr2 120.10(6) 14_566 13_666 ?
Al2 Al1 Sr2 65.77(2) 13_666 13_666 ?
Al2 Al1 Sr2 65.77(2) 15_556 13_666 ?
MG1 Al1 Sr2 112.71(3) . 13_666 ?
MG1 Al1 Sr2 112.71(3) 3_565 13_666 ?
MG1 Al1 Sr2 64.20(2) 2_665 13_666 ?
Sr2 Al1 Sr2 118.215(15) 13_676 13_666 ?
Sr2 Al1 Sr2 118.215(15) 13_566 13_666 ?
Al2 Al1 Sr1 64.13(3) 14_566 13_566 ?
Al2 Al1 Sr1 117.64(3) 13_666 13_566 ?
Al2 Al1 Sr1 117.64(3) 15_556 13_566 ?
MG1 Al1 Sr1 63.70(2) . 13_566 ?
MG1 Al1 Sr1 63.70(2) 3_565 13_566 ?
MG1 Al1 Sr1 111.58(5) 2_665 13_566 ?
Sr2 Al1 Sr1 62.823(4) 13_676 13_566 ?
Sr2 Al1 Sr1 62.823(4) 13_566 13_566 ?
Sr2 Al1 Sr1 175.77(6) 13_666 13_566 ?
Al2 Al1 Sr1 117.64(3) 14_566 13_556 ?
Al2 Al1 Sr1 117.64(3) 13_666 13_556 ?
Al2 Al1 Sr1 64.13(4) 15_556 13_556 ?
MG1 Al1 Sr1 63.70(2) . 13_556 ?
MG1 Al1 Sr1 111.58(5) 3_565 13_556 ?
MG1 Al1 Sr1 63.70(2) 2_665 13_556 ?
Sr2 Al1 Sr1 175.77(6) 13_676 13_556 ?
Sr2 Al1 Sr1 62.823(4) 13_566 13_556 ?
Sr2 Al1 Sr1 62.823(4) 13_666 13_556 ?
Sr1 Al1 Sr1 115.82(2) 13_566 13_556 ?
Al2 Al1 Sr1 117.64(3) 14_566 13_666 ?
Al2 Al1 Sr1 64.13(4) 13_666 13_666 ?
Al2 Al1 Sr1 117.64(3) 15_556 13_666 ?
MG1 Al1 Sr1 111.58(5) . 13_666 ?
MG1 Al1 Sr1 63.70(2) 3_565 13_666 ?
MG1 Al1 Sr1 63.70(2) 2_665 13_666 ?
Sr2 Al1 Sr1 62.823(4) 13_676 13_666 ?
Sr2 Al1 Sr1 175.77(6) 13_566 13_666 ?
Sr2 Al1 Sr1 62.823(4) 13_666 13_666 ?
Sr1 Al1 Sr1 115.82(2) 13_566 13_666 ?
Sr1 Al1 Sr1 115.82(2) 13_556 13_666 ?
Al1 Al2 Al1 104.32(8) 13_666 4_664 ?
Al1 Al2 Al2 122.09(3) 13_666 3 ?
Al1 Al2 Al2 122.09(3) 4_664 3 ?
Al1 Al2 Al2 122.09(3) 13_666 2 ?
Al1 Al2 Al2 122.09(3) 4_664 2 ?
Al2 Al2 Al2 60.0 3 2 ?
Al1 Al2 Al2 57.91(3) 13_666 3_665 ?
Al1 Al2 Al2 57.91(3) 4_664 3_665 ?
Al2 Al2 Al2 180.0 3 3_665 ?
Al2 Al2 Al2 120.0 2 3_665 ?
Al1 Al2 Al2 57.91(3) 13_666 2_655 ?
Al1 Al2 Al2 57.91(3) 4_664 2_655 ?
Al2 Al2 Al2 120.0 3 2_655 ?
Al2 Al2 Al2 180.00(7) 2 2_655 ?
Al2 Al2 Al2 60.0 3_665 2_655 ?
Al1 Al2 Sr1 171.83(6) 13_666 16_556 ?
Al1 Al2 Sr1 67.51(3) 4_664 16_556 ?
Al2 Al2 Sr1 64.61(2) 3 16_556 ?
Al2 Al2 Sr1 64.61(2) 2 16_556 ?
Al2 Al2 Sr1 115.39(2) 3_665 16_556 ?
Al2 Al2 Sr1 115.39(2) 2_655 16_556 ?
Al1 Al2 Sr1 67.51(3) 13_666 . ?
Al1 Al2 Sr1 171.83(6) 4_664 . ?
Al2 Al2 Sr1 64.61(2) 3 . ?
Al2 Al2 Sr1 64.61(2) 2 . ?
Al2 Al2 Sr1 115.39(2) 3_665 . ?
Al2 Al2 Sr1 115.39(2) 2_655 . ?
Sr1 Al2 Sr1 120.65(6) 16_556 . ?
Al1 Al2 Sr2 65.848(17) 13_666 . ?
Al1 Al2 Sr2 113.60(3) 4_664 . ?
Al2 Al2 Sr2 115.82(3) 3 . ?
Al2 Al2 Sr2 64.97(3) 2 . ?
Al2 Al2 Sr2 64.18(3) 3_665 . ?
Al2 Al2 Sr2 115.03(3) 2_655 . ?
Sr1 Al2 Sr2 116.67(3) 16_556 . ?
Sr1 Al2 Sr2 63.781(16) . . ?
Al1 Al2 Sr2 113.60(3) 13_666 16_546 ?
Al1 Al2 Sr2 65.848(17) 4_664 16_546 ?
Al2 Al2 Sr2 64.97(3) 3 16_546 ?
Al2 Al2 Sr2 115.82(3) 2 16_546 ?
Al2 Al2 Sr2 115.03(3) 3_665 16_546 ?
Al2 Al2 Sr2 64.18(3) 2_655 16_546 ?
Sr1 Al2 Sr2 63.781(16) 16_556 16_546 ?
Sr1 Al2 Sr2 116.67(3) . 16_546 ?
Sr2 Al2 Sr2 179.18(6) . 16_546 ?
Al1 Al2 Sr2 113.60(3) 13_666 16_556 ?
Al1 Al2 Sr2 65.848(17) 4_664 16_556 ?
Al2 Al2 Sr2 115.82(3) 3 16_556 ?
Al2 Al2 Sr2 64.97(3) 2 16_556 ?
Al2 Al2 Sr2 64.18(3) 3_665 16_556 ?
Al2 Al2 Sr2 115.03(3) 2_655 16_556 ?
Sr1 Al2 Sr2 63.781(16) 16_556 16_556 ?
Sr1 Al2 Sr2 116.67(3) . 16_556 ?
Sr2 Al2 Sr2 61.67(3) . 16_556 ?
Sr2 Al2 Sr2 118.33(3) 16_546 16_556 ?
Al1 Al2 Sr2 65.848(17) 13_666 1_545 ?
Al1 Al2 Sr2 113.60(3) 4_664 1_545 ?
Al2 Al2 Sr2 64.97(3) 3 1_545 ?
Al2 Al2 Sr2 115.82(3) 2 1_545 ?
Al2 Al2 Sr2 115.03(3) 3_665 1_545 ?
Al2 Al2 Sr2 64.18(3) 2_655 1_545 ?
Sr1 Al2 Sr2 116.67(3) 16_556 1_545 ?
Sr1 Al2 Sr2 63.781(16) . 1_545 ?
Sr2 Al2 Sr2 118.33(3) . 1_545 ?
Sr2 Al2 Sr2 61.67(3) 16_546 1_545 ?
Sr2 Al2 Sr2 179.18(6) 16_556 1_545 ?
MG1 MG1 MG1 180.0 3_565 3_455 ?
MG1 MG1 MG1 60.0 3_565 2_665 ?
MG1 MG1 MG1 120.0 3_455 2_665 ?
MG1 MG1 MG1 120.0 3_565 2_565 ?
MG1 MG1 MG1 60.0 3_455 2_565 ?
MG1 MG1 MG1 180.0 2_665 2_565 ?
MG1 MG1 Al1 61.410(17) 3_565 . ?
MG1 MG1 Al1 118.590(17) 3_455 . ?
MG1 MG1 Al1 61.410(17) 2_665 . ?
MG1 MG1 Al1 118.590(17) 2_565 . ?
MG1 MG1 Al1 118.590(17) 3_565 13_566 ?
MG1 MG1 Al1 61.410(17) 3_455 13_566 ?
MG1 MG1 Al1 118.590(17) 2_665 13_566 ?
MG1 MG1 Al1 61.410(17) 2_565 13_566 ?
Al1 MG1 Al1 180.0 . 13_566 ?
MG1 MG1 Sr2 115.096(9) 3_565 13_566 ?
MG1 MG1 Sr2 64.904(9) 3_455 13_566 ?
MG1 MG1 Sr2 115.096(9) 2_665 13_566 ?
MG1 MG1 Sr2 64.904(9) 2_565 13_566 ?
Al1 MG1 Sr2 62.87(3) . 13_566 ?
Al1 MG1 Sr2 117.13(3) 13_566 13_566 ?
MG1 MG1 Sr2 64.904(9) 3_565 . ?
MG1 MG1 Sr2 115.096(9) 3_455 . ?
MG1 MG1 Sr2 64.904(9) 2_665 . ?
MG1 MG1 Sr2 115.096(9) 2_565 . ?
Al1 MG1 Sr2 117.13(3) . . ?
Al1 MG1 Sr2 62.87(3) 13_566 . ?
Sr2 MG1 Sr2 180.0 13_566 . ?
MG1 MG1 Sr1 115.075(4) 3_565 . ?
MG1 MG1 Sr1 64.925(4) 3_455 . ?
MG1 MG1 Sr1 64.925(4) 2_665 . ?
MG1 MG1 Sr1 115.075(4) 2_565 . ?
Al1 MG1 Sr1 116.249(14) . . ?
Al1 MG1 Sr1 63.751(14) 13_566 . ?
Sr2 MG1 Sr1 117.558(14) 13_566 . ?
Sr2 MG1 Sr1 62.442(14) . . ?
MG1 MG1 Sr1 64.925(4) 3_565 13_566 ?
MG1 MG1 Sr1 115.075(4) 3_455 13_566 ?
MG1 MG1 Sr1 115.075(4) 2_665 13_566 ?
MG1 MG1 Sr1 64.925(4) 2_565 13_566 ?
Al1 MG1 Sr1 63.751(14) . 13_566 ?
Al1 MG1 Sr1 116.249(14) 13_566 13_566 ?
Sr2 MG1 Sr1 62.442(14) 13_566 13_566 ?
Sr2 MG1 Sr1 117.558(14) . 13_566 ?
Sr1 MG1 Sr1 180.0 . 13_566 ?
MG1 MG1 Sr1 64.925(4) 3_565 1_565 ?
MG1 MG1 Sr1 115.075(4) 3_455 1_565 ?
MG1 MG1 Sr1 115.075(4) 2_665 1_565 ?
MG1 MG1 Sr1 64.925(4) 2_565 1_565 ?
Al1 MG1 Sr1 116.249(14) . 1_565 ?
Al1 MG1 Sr1 63.751(14) 13_566 1_565 ?
Sr2 MG1 Sr1 117.558(14) 13_566 1_565 ?
Sr2 MG1 Sr1 62.442(14) . 1_565 ?
Sr1 MG1 Sr1 115.90(3) . 1_565 ?
Sr1 MG1 Sr1 64.10(3) 13_566 1_565 ?
MG1 MG1 Sr1 115.075(4) 3_565 13_556 ?
MG1 MG1 Sr1 64.925(4) 3_455 13_556 ?
MG1 MG1 Sr1 64.925(4) 2_665 13_556 ?
MG1 MG1 Sr1 115.075(4) 2_565 13_556 ?
Al1 MG1 Sr1 63.751(14) . 13_556 ?
Al1 MG1 Sr1 116.249(14) 13_566 13_556 ?
Sr2 MG1 Sr1 62.442(14) 13_566 13_556 ?
Sr2 MG1 Sr1 117.558(14) . 13_556 ?
Sr1 MG1 Sr1 64.10(3) . 13_556 ?
Sr1 MG1 Sr1 115.90(3) 13_566 13_556 ?
Sr1 MG1 Sr1 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
Sr1 Al2 3.5044(14) 3 ?
Sr1 Al2 3.5044(14) 2 ?
Sr1 Al2 3.5044(14) . ?
Sr1 MG1 3.5971(8) 2_665 ?
Sr1 MG1 3.5971(8) 3 ?
Sr1 MG1 3.5971(8) . ?
Sr1 MG1 3.5971(8) 2 ?
Sr1 MG1 3.5971(8) 3_455 ?
Sr1 MG1 3.5971(8) 1_545 ?
Sr1 Al1 3.5988(9) 13_566 ?
Sr1 Al1 3.5988(9) 13_556 ?
Sr1 Al1 3.5988(9) 13_666 ?
Sr2 Al2 3.5509(7) 3_565 ?
Sr2 Al2 3.5509(7) 2_665 ?
Sr2 Al2 3.5509(7) 2 ?
Sr2 Al2 3.5509(7) . ?
Sr2 Al2 3.5509(7) 1_565 ?
Sr2 Al2 3.5509(7) 3_665 ?
Sr2 Al1 3.5529(8) 13_676 ?
Sr2 Al1 3.5529(9) 13_566 ?
Sr2 Al1 3.5529(9) 13_666 ?
Sr2 MG1 3.5942(10) 3_565 ?
Sr2 MG1 3.5942(10) . ?
Sr2 MG1 3.5942(10) 2_665 ?
Al1 Al2 2.9107(19) 14_566 ?
Al1 Al2 2.9107(19) 13_666 ?
Al1 Al2 2.9107(19) 15_556 ?
Al1 MG1 3.1856(17) . ?
Al1 MG1 3.1856(17) 3_565 ?
Al1 MG1 3.1856(17) 2_665 ?
Al1 Sr2 3.5529(8) 13_676 ?
Al1 Sr2 3.5529(8) 13_566 ?
Al1 Sr2 3.5529(8) 13_666 ?
Al1 Sr1 3.5988(9) 13_566 ?
Al1 Sr1 3.5988(9) 13_556 ?
Al1 Sr1 3.5988(9) 13_666 ?
Al2 Al1 2.9107(19) 13_666 ?
Al2 Al1 2.9107(19) 4_664 ?
Al2 Al2 3.005(3) 3 ?
Al2 Al2 3.005(3) 2 ?
Al2 Al2 3.093(3) 3_665 ?
Al2 Al2 3.093(3) 2_655 ?
Al2 Sr1 3.5044(14) 16_556 ?
Al2 Sr2 3.5509(7) 16_546 ?
Al2 Sr2 3.5509(7) 16_556 ?
Al2 Sr2 3.5509(7) 1_545 ?
MG1 MG1 3.0489(7) 3_565 ?
MG1 MG1 3.0489(7) 3_455 ?
MG1 MG1 3.0489(7) 2_665 ?
MG1 MG1 3.0489(7) 2_565 ?
MG1 Al1 3.1856(17) 13_566 ?
MG1 Sr2 3.5942(10) 13_566 ?
MG1 Sr1 3.5971(8) 13_566 ?
MG1 Sr1 3.5971(8) 1_565 ?
MG1 Sr1 3.5971(8) 13_556 ?
