_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-10-04T10:43
_audit_update_record

_chemical_formula_sum
 'Al D3 O3'
_chemical_formula_weight          81.02

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

_symmetry_space_group_name_H-M      'P 21 21 21'
_cell_length_a                5.13972(17)
_cell_length_b                7.2556(2)
_cell_length_c                5.06349(16)
_cell_angle_alpha             90.0000
_cell_angle_beta              90.0000
_cell_angle_gamma             90.0000
_cell_volume                  188.828(7)
_cell_formula_units_Z             4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  Al         4.0   0.3449
  International_Tables_Vol_C
  O         12.0   0.5805
  International_Tables_Vol_C
  D         12.0   0.6674
  International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_diffrn_radiation_wavelength           1.358814
_pd_proc_ls_prof_R_factor              0.0262
_pd_proc_ls_prof_wR_factor             0.0348
_pd_proc_ls_prof_wR_expected           0.0191
_refine_ls_R_Fsqd_factor               0.10373

_refine_ls_shift/su_max                0.01
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         1.85
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full


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_occupancy
Al Al 0.495(2) -0.0002(19) 0.7595(16) 0.0006(8) 1.00000
O1 O 0.9650(7) 0.2512(12) 0.3648(7) 0.0048(7) 1.00000
O2 O 0.8184(12) 0.4467(7) 0.9188(12) 0.0037(9) 1.00000
O3 O 0.8162(13) 0.0587(7) 0.9317(13) 0.0074(10) 1.00000
D1 D 0.8075(9) 0.2527(10) 0.4661(8) 0.0206(9) 1.00000
D2 D 0.5450(12) 0.5216(8) 0.2870(11) 0.0233(13) 1.00000
D3 D 0.8225(10) 0.2002(6) 0.9258(10) 0.0170(8) 1.00000

