# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Keatite'
_chemical_formula_sum 'Si O2'
 
loop_
_publ_author_name
 'Joseph Shropshire'
 'Paul P. Keat'
 'Philip A. Vaughan'
_journal_name_full
;
Zeitschrift f\"{u}r Kristallographie
;
_journal_volume 112
_journal_year 1959
_journal_page_first 409
_journal_page_last 413
_publ_Section_title
;
 The crystal structure of keatite, a new form of silica
;

# Found in  demuth99:keatite

_aflow_proto 'A2B_tP36_96_3b_ab' 
_aflow_params 'a,c/a,x1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5' 
_aflow_params_values '7.464,1.15487674169,0.41,0.445,0.132,0.4,0.117,0.123,0.296,0.344,0.297,0.143,0.326,0.12,0.248'
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'tP36' 

_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    7.46400
_cell_length_b    7.46400
_cell_length_c    8.62000
_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 0.41000 0.41000 0.00000 1.00000
O1  O    8 b 0.44500 0.13200 0.40000 1.00000
O2  O    8 b 0.11700 0.12300 0.29600 1.00000
O3  O    8 b 0.34400 0.29700 0.14300 1.00000
Si2 Si   8 b 0.32600 0.12000 0.24800 1.00000
