data_global
_chemical_name_mineral 'Molybdite'
loop_
_publ_author_name
'Sitepu H'
_journal_name_full 'Powder Diffraction'
_journal_volume 24 
_journal_year 2009
_journal_page_first 315
_journal_page_last 326
_publ_section_title
;
 Texture and structural refinement using neutron diffraction data from
 molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
 Note: Generalized spherical-harmonic model
;
_database_code_amcsd 0018894
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mo O3'
_cell_length_a 3.9624
_cell_length_b 13.860
_cell_length_c 3.6971
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 203.041
_exptl_crystal_density_diffrn      4.709
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo   0.08490   0.10126   0.25000   0.00700
O1   0.03500   0.22139   0.25000   0.01300
O2   0.52090   0.08828   0.25000   0.01000
O3   0.50160   0.43630   0.25000   0.00700