# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Orthorhombic
_symmetry_space_group_name_H-M       'P N M A'
_symmetry_space_group_name_Hall      '-P 2ac 2n'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x+1/2,-y+1/2,-z+1/2'
'-x,y+1/2,-z'
'-x+1/2,-y,z+1/2'
'-x,-y,-z'
'-x+1/2,y+1/2,z+1/2'
'x,-y+1/2,z'
'x+1/2,y,-z+1/2'
 
_cell_length_a                       5.7762(2)
_cell_length_b                       8.0321(3)
_cell_length_c                       5.6203(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         260.752(16)
_cell_formula_units_Z                4
_cell_measurement_temperature        298
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        
# The next four fields are normally only needed for transmission experiments.
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         3501
_pd_meas_2theta_range_min         10.00000
_pd_meas_2theta_range_max         80.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
# The next three items are given as text.
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               13.1846
_pd_proc_ls_prof_wR_factor              18.2118
_pd_proc_ls_prof_wR_expected            14.2939
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               20.1210
_pd_proc_ls_prof_cwR_factor              23.6934
_pd_proc_ls_prof_cwR_expected            18.5962
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.6233
_pd_proc_ls_prof_echi2                1.5954
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.3178
_refine_ls_number_reflns                   188
_refine_ls_number_parameters                18
_refine_ls_number_restraints                 0
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                9.9983
_pd_proc_2theta_range_max               79.9983
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _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              # Not in version 2.0.1
    _atom_site_type_symbol
 Ce1    0.0491(3)   0.25000    -0.0093(5)   0.00000     0.25000    Uiso Ce+3
 Pr1    0.0491(3)   0.25000    -0.0093(5)   0.00000     0.75000    Uiso Pr+3
 Sc1    0.00000     0.00000     0.50000     0.00000     1.00000    Uiso Sc+3
 O1     0.465(3)    0.25000     0.110(3)    0.00000     1.00000    Uiso O-2 
 O2     0.303(2)    0.0508(18)  0.696(2)    0.00000     1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
