# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'BCT5'
_chemical_formula_sum 'Si'
 
loop_
_publ_author_name
 'L. L. Boyer'
 'Efthimios Kaxiras'
 'J. L. Feldman'
 'J. Q. Broughton'
 'M. J. Mehl'
_journal_name_full
;
Physical Review Letters
;
_journal_volume 67
_journal_year 1991
_journal_page_first 715
_journal_page_last 718
_publ_Section_title
;
 New low-energy crystal structure for silicon
;

_aflow_proto 'A_tI4_139_e' 
_aflow_params 'a,c/a,z1' 
_aflow_params_values '3.34916,1.94217355994,0.819' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'tI4' 

_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    3.34916
_cell_length_b    3.34916
_cell_length_c    6.50465
_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
Si1 Si   4 e 0.00000 0.00000 0.81900 1.00000
