#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009717
loop_
_publ_author_name
'Fun, H.-K.'
'Lin, H.-C.'
'Lee, T.-J.'
'Yip, B.-C.'
_publ_section_title
;
 T-phase Al₁₈Mg₃Mn₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              661
_journal_page_last               663
_journal_paper_doi               10.1107/S0108270193014453
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al18 Mg3 Mn2'
_chemical_formula_weight         668.5
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m'
_atom_type_scat_source           SHELXTL/PC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.517(3)
_cell_length_b                   14.517(3)
_cell_length_c                   14.517(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      7.5
_cell_volume                     3059.4(11)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/θ speed 5.33 to 29.30° min⁻¹ in 2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.06453
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1402
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_correction_T_min  0.2715
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Metallic grey'
_exptl_crystal_density_diffrn    2.902
_exptl_crystal_description       'Truncated octahedral shape'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       '\c = 0.00003(1)'
_refine_ls_extinction_method
'F^*^=Fc{1.0 +0.002\cFc²/sin(2θ]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_number_parameters     17
_refine_ls_number_reflns         239
_refine_ls_R_factor_obs          0.0269
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=[σ²(F) + 0.00005F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0267
_reflns_number_observed          239
_reflns_number_total             307
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            li1077.cif
_cod_data_source_block           li1077a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F) + 0.00005F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=[\s^2^(F) +
0.00005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3060(3)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               2009717
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) .25000 .25000 .0 .01050(10)
Al(1) .19195(4) .19195(4) .82571(6) .0139(2)
Al(2) .37500 .37500 .01258(8) .0121(3)
Mg(1) .0 .5000 .0 .0170(3)
Mg(2) .12500 .62500 .12500 .0208(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) Al(1) 2.7970(10) yes
Mn(1) Al(2) 2.5730(10) yes
Al(1) Al(1) 2.746(2) yes
Al(1) Al(1) 2.9220(10) yes
Al(1) Al(1) 2.749(2) yes
Al(1) Al(2) 2.8300(10) yes
Al(1) Al(2) 2.7200(10) yes
Al(1) Mn(1) 2.7970(10) yes
Al(1) Mg(2) 3.2220(10) yes
Al(1) Mg(1) 3.1120(10) yes
Al(2) Al(1) 2.7200(10) yes
Al(2) Al(1) 2.8300(10) yes
Al(2) Al(2) 2.825(2) yes
Al(2) Mn(1) 2.5730(10) yes
Mg(1) Al(1) 3.1120(10) yes
Mg(1) Mg(1) 3.1430(10) yes
Mg(2) Al(1) 3.2220(10) yes
Mg(2) Mg(1) 3.1430(10) yes
