data_La8W5O27-oct-XN40-C2m2-C1

_computing_structure_solution     'FOX http://objcryst.sourceforge.net'

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    O O 'International Tables for Crystallography (Vol. IV)'
    W W 'International Tables for Crystallography (Vol. IV)'
    La La 'International Tables for Crystallography (Vol. IV)'

_symmetry_space_group_name_H-M    'C 2 c m'
_symmetry_space_group_name_Hall   ' C -2c 2'

_cell_length_a     9.04449
_cell_length_b    15.65970
_cell_length_c    32.68170
_cell_angle_alpha  90.000
_cell_angle_beta   90.000
_cell_angle_gamma  90.000

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type
    La       La1         0.6159  0.3028  0.2500     0.0127 1.0000 Uiso
    La       La2         0.0325  0.5363  0.0925     0.0127 1.0000 Uiso
    La       La3         0.7216  0.5000  0.5000     0.0127 1.0000 Uiso
    La       La4         0.1847  0.7959  0.7500     0.0127 1.0000 Uiso
    La       La5         0.1267  0.8023  0.4199     0.0127 1.0000 Uiso
    La       La6         0.1712  0.7988  0.5861     0.0127 1.0000 Uiso
    La       La7         0.8308  0.1414  0.0026     0.0127 1.0000 Uiso
    La       La8         0.7196  0.5197  0.6658     0.0127 1.0000 Uiso
    La       La9         0.2975  0.6255  0.6654     0.0127 1.0000 Uiso
    La       La10        0.8532  0.8607  0.8348     0.0127 1.0000 Uiso
    La       La11        0.0279  0.5369  0.2500     0.0127 1.0000 Uiso
    W        W1          0.0000  0.0000  0.7500     0.0127 1.0000 Uiso
    O        O11        -0.0190  0.0966  0.7022     0.0127 1.0000 Uiso
    O        O13         0.2353  0.0219  0.7490     0.0127 1.0000 Uiso
    O        O14         0.0446 -0.0968  0.7080     0.0127 1.0000 Uiso
    O        O15        -0.2300 -0.0265  0.7506     0.0127 1.0000 Uiso
    W        W8          0.9596  0.3322  0.5058     0.0127 1.0000 Uiso
    O        O81         1.1295  0.3635  0.5464     0.0127 1.0000 Uiso
    O        O82         0.9825  0.4433  0.4733     0.0127 1.0000 Uiso
    O        O83         1.0961  0.2640  0.4679     0.0127 1.0000 Uiso
    O        O84         0.9147  0.2287  0.5437     0.0127 1.0000 Uiso
    O        O85         0.8235  0.4002  0.5440     0.0127 1.0000 Uiso
    O        O86         0.7893  0.2901  0.4696     0.0127 1.0000 Uiso
    W        W7          0.4602  0.1768  0.8618     0.0127 1.0000 Uiso
    O        O71         0.5223  0.0762  0.8247     0.0127 1.0000 Uiso
    O        O72         0.3258  0.0993  0.8957     0.0127 1.0000 Uiso
    O        O73         0.6368  0.1441  0.9025     0.0127 1.0000 Uiso
    O        O74         0.5830  0.2634  0.8287     0.0127 1.0000 Uiso
    O        O75         0.2940  0.2005  0.8204     0.0127 1.0000 Uiso
    O        O76         0.3912  0.2776  0.8968     0.0127 1.0000 Uiso
    W        W2          0.9780  0.6543  0.3334     0.0127 1.0000 Uiso
    O        O21         0.8305  0.6139  0.2894     0.0127 1.0000 Uiso
    O        O22         1.0410  0.5282  0.3380     0.0127 1.0000 Uiso
    O        O23         1.1451  0.6641  0.2883     0.0127 1.0000 Uiso
    O        O24         0.9209  0.7830  0.3280     0.0127 1.0000 Uiso
    O        O25         0.8213  0.6262  0.3769     0.0127 1.0000 Uiso
    O        O26         1.1395  0.6801  0.3752     0.0127 1.0000 Uiso
    W        W6          0.0000  0.0000  0.9144     0.0127 1.0000 Uiso
    O        O61         0.2298  0.0115  0.9237     0.0127 1.0000 Uiso
    O        O62         0.0094 -0.0992  0.9568     0.0127 1.0000 Uiso
    O        O63        -0.0269  0.0811  0.9636     0.0127 1.0000 Uiso
    O        O64         0.0238  0.0999  0.8743     0.0127 1.0000 Uiso
    O        O65         0.0554 -0.0905  0.8709     0.0127 1.0000 Uiso
    O        O66        -0.2258 -0.0117  0.9038     0.0127 1.0000 Uiso

# The following atoms have been excluded by Fox because they are
# almost fully overlapping with another atom (d<0.5A)
#    O        O12        -0.0280  0.0861  0.8001     0.0127 1.0000 Uiso
#    O        O16         0.0352 -0.0925  0.7928     0.0127 1.0000 Uiso

#  Dynamical occupancy corrections found by ObjCryst++:
#  values below 1. (100%) indicate a correction,
#  which means either that the atom is on a special position,
#  or that it is overlapping with another identical atom.
#   La1              : 0.5000
#   La2              : 1.0000
#   La3              : 0.5000
#   La4              : 0.5000
#   La5              : 1.0000
#   La6              : 1.0000
#   La7              : 1.0000
#   La8              : 1.0000
#   La9              : 1.0000
#   La10             : 1.0000
#   La11             : 0.5000
#   W1               : 0.5000
#   O11              : 0.5000
#   O12              : 0.5000
#   O13              : 0.5000
#   O14              : 0.5000
#   O15              : 0.5000
#   O16              : 0.5000
#   W8               : 1.0000
#   O81              : 1.0000
#   O82              : 1.0000
#   O83              : 1.0000
#   O84              : 1.0000
#   O85              : 1.0000
#   O86              : 1.0000
#   W7               : 1.0000
#   O71              : 1.0000
#   O72              : 1.0000
#   O73              : 1.0000
#   O74              : 1.0000
#   O75              : 1.0000
#   O76              : 1.0000
#   W2               : 1.0000
#   O21              : 1.0000
#   O22              : 1.0000
#   O23              : 1.0000
#   O24              : 1.0000
#   O25              : 1.0000
#   O26              : 1.0000
#   W6               : 1.0000
#   O61              : 1.0000
#   O62              : 1.0000
#   O63              : 1.0000
#   O64              : 1.0000
#   O65              : 1.0000
#   O66              : 1.0000
#
