data_1008000
_chemical_name_systematic          'MOLYBDENUM FLUORIDE'
_chemical_formula_structural       'MO F6'
_chemical_formula_sum              'F6 Mo'
_publ_section_title
;
Structures of fluorides. IX. The orthorhombic form of molybdenum
hexafluoride
;
loop_
_publ_author_name
  'Levy, J H'
  'Taylor, J C'
  'Wilson, P W'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                398
_journal_page_last                 401
_cell_length_a                     9.559(9)
_cell_length_b                     8.668(8)
_cell_length_c                     5.015(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       415.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.27
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mo1   Mo6+   4 c 0.1224(12) 0.25 0.1043(35) 1.  0 d
  F1    F1-    4 c 0.0155(14) 0.25 -0.1978(30) 1.  0 d
  F2    F1-    4 c 0.2559(17) 0.25 0.3744(71) 1.  0 d
  F3    F1-    8 d 0.0221(11) 0.0993(11) 0.2446(20) 1.  0 d
  F4    F1-    8 d 0.232(1) 0.1120(21) -0.0711(42) 1.  0 d
_refine_ls_R_factor_all            0.11