#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008000
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
Structures of fluorides. IX. The orthorhombic form of molybdenum
hexafluoride
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              398
_journal_page_last               401
_journal_paper_doi               10.1107/S0567740875002890
_journal_volume                  31
_journal_year                    1975
_chemical_formula_structural     'MO F6'
_chemical_formula_sum            'F6 Mo'
_chemical_name_systematic        'MOLYBDENUM FLUORIDE'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.559(9)
_cell_length_b                   8.668(8)
_cell_length_c                   5.015(5)
_cell_volume                     415.5
_exptl_crystal_density_meas      3.27
_refine_ls_R_factor_all          0.11
_cod_database_code               1008000
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
F1- -1.000
