data_ssz-87_calcined

_chemical_name_common              'SSZ-87'
_chemical_formula_structural       |(H2O)x|[Si61O128]
_chemical_formula_sum              'Si61 O128'
_cell_formula_units_Z               1

_cell_length_a                  21.2287(9)
_cell_length_b                  17.8117(7)
_cell_length_c                  12.3055(4)
_cell_angle_alpha               90.0
_cell_angle_beta               124.759(2)
_cell_angle_gamma               90.0
_cell_volume                  3822.7(3)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting              monoclinic

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

_diffrn_ambient_temperature       295                          
_diffrn_measurement_device_type   'synchrotron'                     

_pd_meas_number_of_points          9490                                     
_pd_meas_2theta_range_min         2.000                   
_pd_meas_2theta_range_max        38.000                   
_pd_meas_2theta_range_inc         0.004
_pd_meas_wavelength               0.77465(1)     

_pd_proc_ls_prof_R_factor         0.038          
_pd_proc_ls_prof_wR_factor        0.109         
_pd_proc_ls_prof_wR_expected      0.028         

_refine_ls_number_parameters        116
_refine_ls_number_restraints        107

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
 Si1   Si   4   0.22957(12)   0             0.0254(2)     1          1.21(4)
 Si2   Si   4   0.37611(12)   0             0.3046(2)     1          1.21(4)
 Si3   Si   4   0.47737(12)   0             0.1842(2)     1          1.21(4)
 Si4   Si   8   0.41491(13)   0.15427(16)   0.4474(2)     1          1.21(4)
 Si5   Si   8   0.29571(12)   0.25639(15)   0.2124(2)     1          1.21(4)
 Si6   Si   8   0.32887(13)   0.34100(16)   0.0363(2)     1          1.21(4)
 Si7   Si   8   0.45261(13)   0.25029(15)   0.0535(2)     1          1.21(4)
 Si8   Si   8   0.17221(13)   0.34355(16)   0.1944(2)     0.623(12)  1.21(4)
 Si9   Si   8   0.06941(14)   0.34626(15)   0.2873(2)     1          1.21(4)
Si10   Si   4   0.17144(12)   0.5           0.0974(2)     1          1.21(4)
  O1   O    4   0.2881(2)     0             0.1828(3)     1          2.73(11)
  O2   O    8   0.3925(2)     0.07224(15)   0.3925(3)     1          2.73(11)
  O3   O    4   0.43089(15)   0             0.2525(3)     1          2.73(11)
  O4   O    4   0.4176(2)     0             0.0249(3)     1          2.73(11)
  O5   O    8   0.3644(2)     0.2129(2)     0.3338(4)     1          2.73(11)
  O6   O    4   0.5           0.1687(4)     0.5           1          2.73(11)
  O7   O    8   0.24930(16)   0.2967(2)     0.2608(3)     1          2.73(11)
  O8   O    8   0.32786(19)   0.3182(2)     0.1612(3)     1          2.73(11)
  O9   O    8   0.2410(2)     0.1978(2)     0.0958(3)     1          2.73(11)
 O10   O    8   0.32354(17)   0.42786(14)   0.0200(4)     1          2.73(11)
 O11   O    8   0.40792(16)   0.3173(2)     0.0629(4)     1          2.73(11)
 O12   O    4   0.5           0.2821(4)     0             1          2.73(11)
 O13   O    8   0.1903(2)     0.42797(15)   0.1872(3)     1          2.73(11)
 O14   O    8   0.14323(15)   0.3375(3)     0.2868(3)     1          2.73(11)
 O15   O    8   0.1073(2)     0.3130(2)     0.0473(3)     1          2.73(11)
 O16   O    8   0.0095(2)     0.2830(2)     0.1981(3)     1          2.73(11)
 O17   O    8   0.0951(2)     0.3359(3)     0.4353(2)     1          2.73(11)
 O18   O    8   0.03104(17)   0.42686(15)   0.2307(4)     1          2.73(11)
 O19   O    4   0.22442(15)   0.5           0.0428(3)     1          2.73(11)
 Ow1   O-2  8   0.4809(12)    0.4701(17)    0.8534(17)    0.710(13)  5
 Ow2   O-2  8   0.328(3)      0.570(3)      0.687(4)      0.49(2)    5
 Ow3   O-2  8   0.5161(13)    0.4237(14)    0.6147(18)    0.928(15)  5
 Ow4   O-2  8   0.0828(17)    0.8593(16)    0.452(3)      0.737(16)  5
 Ow5   O-2  8   0.2253(11)    0.5521(9)     0.4806(19)    0.863(14)  5