# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Molybdite'
_chemical_formula_sum 'Mo O3'

loop_
_publ_author_name
 'H. Sitepu'
 'B. H. {OĆonnor}'
 'D. Li'
_journal_name_full_name
;
 Journal of Applied Crystallography
;
_journal_volume 38
_journal_year 2005
_journal_page_first 158
_journal_page_last 167
_publ_Section_title
;
 Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders
;

_aflow_title 'Molybdite (MoO$_{3}$, $D0_{8}$) Structure'
_aflow_proto 'AB3_oP16_62_c_3c'
_aflow_params 'a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4}'
_aflow_params_values '13.855,0.266791771923,0.28601948755,0.398,0.425,0.074,-0.026,0.414,-0.066,0.276,0.49'
_aflow_Strukturbericht '$D0_{8}$'
_aflow_Pearson 'oP16'

_symmetry_space_group_name_H-M "P n m a"
_symmetry_Int_Tables_number 62
 
_cell_length_a    13.85500
_cell_length_b    3.69640
_cell_length_c    3.96280
_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+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-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
Mo1 Mo   4 c 0.39800  0.25000 0.42500 1.00000
O1  O    4 c 0.07400  0.25000 -0.02600 1.00000
O2  O    4 c 0.41400  0.25000 -0.06600 1.00000
O3  O    4 c 0.27600  0.25000 0.49000 1.00000
