# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Si'
 
loop_
_publ_author_name
 'J. Crain'
 'S. J. Clark'
 'G. J. Ackland'
 'M. C. Payne'
 'V. Milman'
 'P. D. Hatton'
 'B. J. Reid'
_journal_name_full
;
Physical Review B
;
_journal_volume 49
_journal_year 1994
_journal_page_first 5329
_journal_page_last 5340
_publ_Section_title
;
 Theoretical study of high-density phases of covalent semiconductors. I. {\em Ab initio treatment}
;

_aflow_proto 'A_tP12_96_ab' 
_aflow_params 'a,c/a,x1,x2,y2,z2' 
_aflow_params_values '5.51889,1.25999974633,0.0849,0.1752,0.3792,0.2742' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'tP12' 

_symmetry_space_group_name_Hall "P 4nw 2abw"
_symmetry_space_group_name_H-M "P 43 21 2"
_symmetry_Int_Tables_number 96

_cell_length_a    5.51889
_cell_length_b    5.51889
_cell_length_c    6.95380
_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+1/2,-y+1/2,-z+1/4
3 -x+1/2,y+1/2,-z+3/4
4 -x,-y,z+1/2
5 -y,-x,-z+1/2
6 -y+1/2,x+1/2,z+3/4
7 y+1/2,-x+1/2,z+1/4
8 y,x,-z
 
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 a 0.08490 0.08490 0.00000 1.00000
Si2 Si   8 b 0.17520 0.37920 0.27420 1.00000
