
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_MIL-53as
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 1/2-x,-y,1/2+z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 x,1/2-y,z
7 1/2+x,y,1/2-z
8 1/2-x,1/2+y,1/2+z
_cell_length_a                   17.129(2)
_cell_length_b                   6.6284(6)
_cell_length_c                   12.1816(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1383.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al Al 0 0 0
O(1) O 0.000(2) -0.250 -0.071(1)
O(2) O 0.0867(9) -0.083(2) 0.088(1)
O(3) O 0.4350(9) -0.083(2) 0.390(1)
C(1) C 0.398(2) -0.250 0.370(3)
C(2) C 0.123(2) -0.250 0.111(3)
C(3) C 0.335(2) -0.250 0.293(3)
C(4) C 0.185(1) -0.250 0.194(2)
C(5) C 0.2312(9) -0.072(2) 0.198(2)
C(6) C 0.303(1) -0.074(2) 0.258(2)
O(2) O 0.0867(9) -0.417(2) 0.088(1)
C(5) C 0.2312(9) -0.428(2) 0.198(2)
O(3) O 0.4350(9) -0.417(2) 0.390(1)
C(6) C 0.303(1) -0.426(2) 0.258(2)
Al Al 0 -0.5 0
Al Al 0.5 0 0.5
Al Al 0.5 -0.5 0.5
O(1) O 0.000(2) 0.250 0.071(1)
O(2) O -0.0867(9) 0.083(2) -0.088(1)
O(3) O 0.0650(9) 0.083(2) -0.110(1)
O(3) O -0.0650(9) -0.083(2) 0.110(1)
X(7a)* X 0.014(3) -0.250 0.309(2)
X(8a)* X 0.140(3) -0.04(1) -0.473(4)
X(9a)* X 0.138(3) -0.250 0.447(4)
X(10a)* X 0.131(2) 0.137(3) 0.459(2)
X(11a)* X -0.025(2) -0.250 -0.265(2)
X(12a)* X 0.046(1) 0.118(4) 0.374(2)
X(13a)* X 0.085(2) -0.063(5) 0.403(2)
X(14a)* X -0.003(4) -0.157(7) 0.397(3)

#END
