H16PW12O46.cif

#### CIF created by Crystallographica 2 ####

data_DodecatungstophosphoricAcidHexahydrate

_audit_creation_method                    'Crystallographica 2' 
_cell_angle_alpha                         90 
_cell_angle_beta                          90 
_cell_angle_gamma                         90 
_cell_formula_units_Z                     2 
_cell_length_a                            12.0772 
_cell_length_b                            12.0772 
_cell_length_c                            12.0772 
_cell_volume                              1761.57 
_cgraph_comments                         'Structural modifications of dodecatungstophosphoric acid 
     hexahydrate induced by temperature in the 10 - 358 K range. 
     In situ high-resolution neutron powder diffraction 
     investigation
'
_cgraph_title                            'Dodecatungstophosphoric Acid Hexahydrate'
_chemical_formula_sum                    'H3 P W12 O40 (H2 O)6'
_symmetry_space_group_name_H-M           'P n -3 m'
_symmetry_space_group_name_Hall          '-P 4bc 2bc 3'

loop_
        _symmetry_equiv_pos_as_xyz
        'x, y, z'
        '-x, -y, -z'
        '-y, x+1/2, z+1/2'
        'y, -x+1/2, -z+1/2'
        '-x+1/2, -y+1/2, z'
        'x+1/2, y+1/2, -z'
        'y+1/2, -x, z+1/2'
        '-y+1/2, x, -z+1/2'
        'x+1/2, -z, y+1/2'
        '-x+1/2, z, -y+1/2'
        'x, -y+1/2, -z+1/2'
        '-x, y+1/2, z+1/2'
        'x+1/2, z+1/2, -y'
        '-x+1/2, -z+1/2, y'
        'z+1/2, y+1/2, -x'
        '-z+1/2, -y+1/2, x'
        '-x+1/2, y, -z+1/2'
        'x+1/2, -y, z+1/2'
        '-z, y+1/2, x+1/2'
        'z, -y+1/2, -x+1/2'
        'z, x, y'
        '-z, -x, -y'
        'y, z, x'
        '-y, -z, -x'
        '-y+1/2, -z+1/2, x'
        'y+1/2, z+1/2, -x'
        'z, -x+1/2, -y+1/2'
        '-z, x+1/2, y+1/2'
        '-y+1/2, z, -x+1/2'
        'y+1/2, -z, x+1/2'
        '-z+1/2, -x+1/2, y'
        'z+1/2, x+1/2, -y'
        '-z+1/2, x, -y+1/2'
        'z+1/2, -x, y+1/2'
        'y, -z+1/2, -x+1/2'
        '-y, z+1/2, x+1/2'
        'y+1/2, x+1/2, -z'
        '-y+1/2, -x+1/2, z'
        '-y, -x, -z'
        'y, x, z'
        '-x, z+1/2, y+1/2'
        'x, -z+1/2, -y+1/2'
        '-x, -z, -y'
        'x, z, y'
        'z+1/2, -y, x+1/2'
        '-z+1/2, y, -x+1/2'
        '-z, -y, -x'
        'z, y, x'

loop_
        _atom_site_label
        _atom_site_type_symbol
        _atom_site_fract_x
        _atom_site_fract_y
        _atom_site_fract_z
        _atom_site_U_iso_or_equiv
        _atom_site_thermal_displace_type
        _atom_site_occupancy
        W1 W6+ 0.7589 0.9575 0.9575 0.0035 Uiso 1
        P1 P 0.75 0.75 0.75 0.0015 Uiso 1
        O1 O2- 0.8236 0.8236 0.8236 0.0032 Uiso 1
        O2 O2- 0.6552 0.6552 0.5065 0.0031 Uiso 1
        O3 O2- 0.8719 0.8719 0.0296 0.0035 Uiso 1
        O4 O2- 0.7321 0.0556 0.0556 0.0032 Uiso 1
        O5 O2- 0.75 0.1548 0.25 0.0052 Uiso 0.5
        H1 H 0.738 0.1124 0.1845 0.0092 Uiso 0.5
#        H2 H 0.75 0.25 0.25 0.0062 Uiso 1

_eof

#### End of Crystallographic Information File ####