# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Phenakite'
_chemical_formula_sum 'Be2 O4 Si'

loop_
_publ_author_name
 'R. M. Hazen'
 'L. W. Finger'
_journal_name_full_name
;
 Physics and Chemistry of Minerals
;
_journal_volume 14
_journal_year 1987
_journal_page_first 426
_journal_page_last 434
_publ_Section_title
;
 High-Temperature Crystal Chemistry of Phenakite (Be$_2$SiO$_4$) and Chrysoberyl (BeAl$_2$O$_4$)
;

_aflow_title 'Phenakite (Be$_{2}$SiO$_{4}$, $S1_{3}$) Structure'
_aflow_proto 'A2B4C_hR42_148_2f_4f_f'
_aflow_params 'a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}'
_aflow_params_values '12.4401,0.661634552777,0.20546,-0.56835,0.60961,0.87265,0.10211,-0.72078,0.66221,-0.37042,-0.03997,0.41696,-0.2507,0.0834,0.70548,0.00275,0.03736,0.37614,-0.32772,0.70785,0.53815,-0.23404,-0.05466'
_aflow_Strukturbericht '$S1_{3}$'
_aflow_Pearson 'hR42'

_symmetry_space_group_name_H-M "R -3 (hexagonal axes)"
_symmetry_Int_Tables_number 148
 
_cell_length_a    12.44010
_cell_length_b    12.44010
_cell_length_c    8.23080
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3
 
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
Be1 Be  18 f 0.12322 0.65059  0.08224 1.00000
Be2 Be  18 f 0.78799 -0.01745 0.08466 1.00000
O1  O   18 f 0.57827 0.45436  0.08394 1.00000
O2  O   18 f 0.33374 0.33392  0.08322 1.00000
O3  O   18 f 0.45695 0.24578  0.24853 1.00000
O4  O   18 f 0.12405 0.57981  0.25209 1.00000
Si1 Si  18 f 0.45500 0.31719  0.08315 1.00000
