# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'alpha'
_chemical_formula_sum 'Mn'
 
loop_
_publ_author_name
 'J. A. Oberteuffer'
 'James A. Ibers'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 26
_journal_year 1970
_journal_page_first 1499
_journal_page_last 1504
_publ_Section_title
;
 A refinement of the atomic and thermal parameters of $α$-manganese from a single crystal
;

# Found in Donohue, pp. 191-196

_aflow_proto 'A_cI58_217_ac2g' 
_aflow_params 'a,x2,x3,z3,x4,z4' 
_aflow_params_values '8.911,0.31787,-0.08958,0.28194,0.64294,0.03457' 
_aflow_Strukturbericht 'A12' 
_aflow_Pearson 'cI58' 

_symmetry_space_group_name_Hall "I -4 2 3"
_symmetry_space_group_name_H-M "I -4 3 m"
_symmetry_Int_Tables_number 217

_cell_length_a    8.91100
_cell_length_b    8.91100
_cell_length_c    8.91100
_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,z,x
6 y,-z,-x
7 -y,z,-x
8 -y,-z,x
9 z,x,y
10 z,-x,-y
11 -z,x,-y
12 -z,-x,y
13 y,x,z
14 y,-x,-z
15 -y,x,-z
16 -y,-x,z
17 x,z,y
18 x,-z,-y
19 -x,z,-y
20 -x,-z,y
21 z,y,x
22 z,-y,-x
23 -z,y,-x
24 -z,-y,x
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,z+1/2,x+1/2
30 y+1/2,-z+1/2,-x+1/2
31 -y+1/2,z+1/2,-x+1/2
32 -y+1/2,-z+1/2,x+1/2
33 z+1/2,x+1/2,y+1/2
34 z+1/2,-x+1/2,-y+1/2
35 -z+1/2,x+1/2,-y+1/2
36 -z+1/2,-x+1/2,y+1/2
37 y+1/2,x+1/2,z+1/2
38 y+1/2,-x+1/2,-z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 -y+1/2,-x+1/2,z+1/2
41 x+1/2,z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 -x+1/2,z+1/2,-y+1/2
44 -x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,x+1/2
46 z+1/2,-y+1/2,-x+1/2
47 -z+1/2,y+1/2,-x+1/2
48 -z+1/2,-y+1/2,x+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
Mn1 Mn   2 a 0.00000  0.00000  0.00000 1.00000
Mn2 Mn   8 c 0.31787  0.31787  0.31787 1.00000
Mn3 Mn  24 g -0.08958 -0.08958 0.28194 1.00000
Mn4 Mn  24 g 0.64294  0.64294  0.03457 1.00000
