data_MWF

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************

_cell_length_a    44.74438
_cell_length_b    44.74438
_cell_length_c    44.74438
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume ??
_symmetry_space_group_name_H-M 'I M -3 M'
_symmetry_Int_Tables_number         229
_symmetry_cell_setting             cubic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
Z,X,Y
Y,Z,X
X,Z,Y
Y,X,Z
Z,Y,X
X,-Y,-Z
Z,-X,-Y
Y,-Z,-X
X,-Z,-Y
Y,-X,-Z
Z,-Y,-X
-X,Y,-Z
-Z,X,-Y
-Y,Z,-X
-X,Z,-Y
-Y,X,-Z
-Z,Y,-X
-X,-Y,Z
-Z,-X,Y
-Y,-Z,X
-X,-Z,Y
-Y,-X,Z
-Z,-Y,X
-X,-Y,-Z
-Z,-X,-Y
-Y,-Z,-X
-X,-Z,-Y
-Y,-X,-Z
-Z,-Y,-X
-X,Y,Z
-Z,X,Y
-Y,Z,X
-X,Z,Y
-Y,X,Z
-Z,Y,X
X,-Y,Z
Z,-X,Y
Y,-Z,X
X,-Z,Y
Y,-X,Z
Z,-Y,X
X,Y,-Z
Z,X,-Y
Y,Z,-X
X,Z,-Y
Y,X,-Z
Z,Y,-X
X+1/2,Y+1/2,Z+1/2
Z+1/2,X+1/2,Y+1/2
Y+1/2,Z+1/2,X+1/2
X+1/2,Z+1/2,Y+1/2
Y+1/2,X+1/2,Z+1/2
Z+1/2,Y+1/2,X+1/2
X+1/2,-Y+1/2,-Z+1/2
Z+1/2,-X+1/2,-Y+1/2
Y+1/2,-Z+1/2,-X+1/2
X+1/2,-Z+1/2,-Y+1/2
Y+1/2,-X+1/2,-Z+1/2
Z+1/2,-Y+1/2,-X+1/2
-X+1/2,Y+1/2,-Z+1/2
-Z+1/2,X+1/2,-Y+1/2
-Y+1/2,Z+1/2,-X+1/2
-X+1/2,Z+1/2,-Y+1/2
-Y+1/2,X+1/2,-Z+1/2
-Z+1/2,Y+1/2,-X+1/2
-X+1/2,-Y+1/2,Z+1/2
-Z+1/2,-X+1/2,Y+1/2
-Y+1/2,-Z+1/2,X+1/2
-X+1/2,-Z+1/2,Y+1/2
-Y+1/2,-X+1/2,Z+1/2
-Z+1/2,-Y+1/2,X+1/2
-X+1/2,-Y+1/2,-Z+1/2
-Z+1/2,-X+1/2,-Y+1/2
-Y+1/2,-Z+1/2,-X+1/2
-X+1/2,-Z+1/2,-Y+1/2
-Y+1/2,-X+1/2,-Z+1/2
-Z+1/2,-Y+1/2,-X+1/2
-X+1/2,Y+1/2,Z+1/2
-Z+1/2,X+1/2,Y+1/2
-Y+1/2,Z+1/2,X+1/2
-X+1/2,Z+1/2,Y+1/2
-Y+1/2,X+1/2,Z+1/2
-Z+1/2,Y+1/2,X+1/2
X+1/2,-Y+1/2,Z+1/2
Z+1/2,-X+1/2,Y+1/2
Y+1/2,-Z+1/2,X+1/2
X+1/2,-Z+1/2,Y+1/2
Y+1/2,-X+1/2,Z+1/2
Z+1/2,-Y+1/2,X+1/2
X+1/2,Y+1/2,-Z+1/2
Z+1/2,X+1/2,-Y+1/2
Y+1/2,Z+1/2,-X+1/2
X+1/2,Z+1/2,-Y+1/2
Y+1/2,X+1/2,-Z+1/2
Z+1/2,Y+1/2,-X+1/2


loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si   0.85411   0.58357   0.53460 
T2   Si   0.81228   0.63878   0.53453 
T3   Si   0.74280   0.63919   0.53447 
T4   Si   0.70125   0.58342   0.53455 
T5   Si   0.63222   0.58346   0.53455 
T6   Si   0.57731   0.08359   0.03465 
T7   Si   0.53449   0.13783   0.03451 
T8   Si   0.69412   0.64532   0.81254 
T9   Si   0.74348   0.57672   0.69464 
T10  Si   0.69447   0.64559   0.74336 
T11  Si   0.69467   0.81268   0.57627 
T12  Si   0.96574   0.69400   0.64509 
T13  Si   0.92407   0.80538   0.53422 
T14  Si   0.92341   0.35428   0.74937 
T15  Si   0.75000   0.35424   0.14576 
T16  Si   0.75000   0.42343   0.07657 
O1   O    0.83231   0.61051   0.54423 
O2   O    0.77749   0.63087   0.53913 
O3   O    0.72235   0.61108   0.54373 
O4   O    0.66674   0.59229   0.53953 
O5   O    0.11160   0.59332   0.53948 
O6   O    0.55557   0.11048   0.04460 
O7   O    0.68586   0.61074   0.81805 
O8   O    0.70280   0.77802   0.65052 
O9   O    0.73819   0.68553   0.61112 
O11  O    0.77804   0.57142   0.70308 
O13  O    0.33314   0.55514   0.17875 
O14  O    0.33278   0.55534   0.26574 
O16  O    0.93244   0.77717   0.66670 
O17  O    0.94502   0.83357   0.45804 
O19  O    0.77818   0.93259   0.44384 
O20  O    0.77804   0.66658   0.84558 
O21  O    0.74124   0.11125   0.34909 
O22  O    0.61122   0.07126   0.24193 
O23  O    0.88957   0.53916   0.18570 
O26  O    0.34572   0.27894   0.05611 
O15  O    0.81847   0.35327   0.50000 
O18  O    0.92920   0.79553   0.50000 
O35  O    0.57164   0.07580   0.00000 
O36  O    0.54076   0.14581   0.00000 
O38  O    0.84859   0.57547   0.50000 
O39  O    0.73689   0.64760   0.50000 
O40  O    0.70674   0.57508   0.50000 
O10  O    0.62679   0.57503   0.50000 
O24  O    0.84955   0.50000   0.20359 
O31  O    0.57003   0.05449   0.05449 
O32  O    0.84673   0.55462   0.55462 
O33  O    0.70947   0.55496   0.55496 
O25  O    0.33481   0.33481   0.04201 
O27  O    0.66573   0.66573   0.82102 
O28  O    0.72322   0.72322   0.56855 
O29  O    0.61135   0.61135   0.54355 
O30  O    0.72285   0.65386   0.72285 
O34  O    0.62392   0.55516   0.55516 
O12  O    0.73455   0.66668   0.66668 
O37  O    0.50000   0.12853   0.03876 
