#------------------------------------------------------------------------------
#$Date: 2021-02-23 17:03:58 +0100 (mar 23 de feb de 2021) $
#$Revision: 262163 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000256.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_3000256
loop_
_publ_author_name
'Liss, Klaus-Dieter'
'Harjo, Stefanus'
'Kawasaki, Takuro'
'Aizawa, Kazuya'
'Xu, Pingguang'
_publ_section_title
;
 Anisotropic thermal lattice expansion and crystallographic structure of
 strontium aluminide within Al-10Sr alloy as measured by in-situ neutron
 diffraction
;
_journal_issue                   TBA
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              TBA
_journal_page_last               TBA
_journal_paper_doi               10.1016/j.jallcom.2021.159232
_journal_volume                  TBA
_journal_year                    2021
_chemical_formula_sum            'Al4 Sr'
_chemical_name_common            'Aluminum Strontium (4/1)'
_chemical_name_mineral           'Strontium Aluminide'
_chemical_name_systematic        'Aluminum Strontium (4/1)'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method           'Maud, version 2.79'
_audit_update_record             'Tue Jul 16 01:26:44 EDT 2019'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.48908(48)
_cell_length_b                   4.48908(48)
_cell_length_c                   11.2064(15)
_cell_measurement_temperature    800
_cell_volume                     225.83(5)
_computing_structure_refinement  'Maud, version 2.8'
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.051850148
_refine_ls_R_factor_all          0.10017986
_refine_ls_wR_factor_all         0.13817361
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            Al4Sr1563254804914.cif
_cod_data_source_block           Aluminum_Strontium_(4/1)
_cod_depositor_comments
;Extending hold period by 3 months (from 2019-12-16 to 2020-03-16)

 Releasing structure 3000256 into public domain as published material.
;
_cod_original_cell_volume        225.830(79)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'Al4 Sr1'
_cod_database_code               3000256
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
0 'x, y, z'
1 '-y, x, z'
2 '-x, -y, z'
3 'y, -x, z'
4 'x, -y, -z'
5 '-x, y, -z'
6 'y, x, -z'
7 '-y, -x, -z'
8 '-x, -y, -z'
9 'y, -x, -z'
10 'x, y, -z'
11 '-y, x, -z'
12 '-x, y, z'
13 'x, -y, z'
14 '-y, -x, z'
15 'y, x, z'
16 'x+0.5, y+0.5, z+0.5'
17 '-y+0.5, x+0.5, z+0.5'
18 '-x+0.5, -y+0.5, z+0.5'
19 'y+0.5, -x+0.5, z+0.5'
20 'x+0.5, -y+0.5, -z+0.5'
21 '-x+0.5, y+0.5, -z+0.5'
22 'y+0.5, x+0.5, -z+0.5'
23 '-y+0.5, -x+0.5, -z+0.5'
24 '-x+0.5, -y+0.5, -z+0.5'
25 'y+0.5, -x+0.5, -z+0.5'
26 'x+0.5, y+0.5, -z+0.5'
27 '-y+0.5, x+0.5, -z+0.5'
28 '-x+0.5, y+0.5, z+0.5'
29 'x+0.5, -y+0.5, z+0.5'
30 '-y+0.5, -x+0.5, z+0.5'
31 'y+0.5, x+0.5, z+0.5'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_calc_flag
Al1_Al Al 1.0 0.0 0.5 0.25 5.405312 .
Al2_Al Al 1.0 0.0 0.0 0.39571825 5.405312 .
Sr1_Sr Sr 1.0 0.0 0.0 0.0 5.405312 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al 0
Sr 0
