# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Al3 Zr'
 
loop_
_publ_author_name
 'Y. Ma'
 'C. R{ο}mming'
 'B. Lebech'
 'J. Gj{ο}nnes'
 'J. Taft{ο}'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 48
_journal_year 1992
_journal_page_first 11
_journal_page_last 16
_publ_Section_title
;
 Structure Refinement of AI3Zr using Single-Crystal X-ray Diffraction, Powder Neutron Diffraction and CBED
;

# Found in  ghosh05:AlTM

_aflow_proto 'A3B_tI16_139_cde_e' 
_aflow_params 'a,c/a,z3,z4' 
_aflow_params_values '3.9993,4.3215062636,0.37498,0.11886' 
_aflow_Strukturbericht 'D0_23' 
_aflow_Pearson 'tI16' 

_symmetry_space_group_name_Hall "-I 4 2"
_symmetry_space_group_name_H-M "I 4/m m m"
_symmetry_Int_Tables_number 139

_cell_length_a    3.99930
_cell_length_b    3.99930
_cell_length_c    17.28300
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 -y,-x,-z
6 -y,x,z
7 y,-x,z
8 y,x,-z
9 -x,-y,-z
10 -x,y,z
11 x,-y,z
12 x,y,-z
13 y,x,z
14 y,-x,-z
15 -y,x,-z
16 -y,-x,z
17 x+1/2,y+1/2,z+1/2
18 x+1/2,-y+1/2,-z+1/2
19 -x+1/2,y+1/2,-z+1/2
20 -x+1/2,-y+1/2,z+1/2
21 -y+1/2,-x+1/2,-z+1/2
22 -y+1/2,x+1/2,z+1/2
23 y+1/2,-x+1/2,z+1/2
24 y+1/2,x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 -x+1/2,y+1/2,z+1/2
27 x+1/2,-y+1/2,z+1/2
28 x+1/2,y+1/2,-z+1/2
29 y+1/2,x+1/2,z+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 -y+1/2,-x+1/2,z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al1 Al   4 c 0.00000 0.50000 0.00000 1.00000
Al2 Al   4 d 0.00000 0.50000 0.25000 1.00000
Al3 Al   4 e 0.00000 0.00000 0.37498 1.00000
Zr1 Zr   4 e 0.00000 0.00000 0.11886 1.00000
