# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'SeO3'
_chemical_formula_sum 'O3 Se'

loop_
_publ_author_name
 'F. C. Mijlhoff'
 'C. H. {MacGillavry}'
_journal_name_full_name
;
 Acta Cristallographica
;
_journal_volume 15
_journal_year 1962
_journal_page_first 620
_journal_page_last 620
_publ_Section_title
;
 Symmetry and unit-cell dimensions of selenium trioxide
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'SeO$_{3}$ Structure'
_aflow_proto 'A3B_tP32_114_3e_e'
_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}'
_aflow_params_values '9.6362543341,0.547945205485,0.6,0.743,0.809,0.836,0.555,0.604,0.881,0.899,0.844,0.5125,0.7273,0.563'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP32'

_cell_length_a    9.6362543341
_cell_length_b    9.6362543341
_cell_length_c    5.2801393612
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P -4 21 c"
_symmetry_Int_Tables_number 114
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x,-y,z
5 y+1/2,x+1/2,z+1/2
6 y,-x,-z
7 -y,x,-z
8 -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
O1  O    8 e 0.60000 0.74300 0.80900 1.00000
O2  O    8 e 0.83600 0.55500 0.60400 1.00000
O3  O    8 e 0.88100 0.89900 0.84400 1.00000
Se1 Se   8 e 0.51250 0.72730 0.56300 1.00000
