##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
##############################################################################
data_Name: new SnSe phase          
#============================================================================= 
#POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Cubic
_symmetry_space_group_name_H-M       'P 21 3'
_symmetry_space_group_name_Hall      'P 2ac 2ab 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x+1/2,-y+1/2,-z'
'-x,y+1/2,-z+1/2'
'-x+1/2,-y,z+1/2'
'y,z,x'
'-y+1/2,-z,x+1/2'
'y+1/2,-z+1/2,-x'
'-y,z+1/2,-x+1/2'
'z,x,y'
'-z,x+1/2,-y+1/2'
'-z+1/2,-x,y+1/2'
'z+1/2,-x+1/2,-y'
 
_cell_length_a                       11.9702(9)
_cell_length_b                       11.9702(9)
_cell_length_c                       11.9702(9)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         1715.2(2)
_cell_formula_units_Z                1
_cell_measurement_temperature        298
#=============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature          298
_diffrn_source             'Panalytical Empyrean powder diffractometer equipped with a position sensitive XCelerator detector' 
_diffrn_radiation_type     'X-ray' 
_diffrn_source_target      'Cu ka'
 _pd_meas_number_of_points         4586
_pd_meas_2theta_range_min         13.36486
_pd_meas_2theta_range_max         89.98479
_pd_meas_2theta_range_inc         0.016711
 
#=============================================================================
# REFINEMENT DATA
#  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                1.6484
_pd_proc_ls_prof_wR_factor               2.1109
_pd_proc_ls_prof_wR_expected             2.0270
 
#  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               14.1276
_pd_proc_ls_prof_cwR_factor              12.2241
_pd_proc_ls_prof_cwR_expected            11.7382
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.0845
_pd_proc_ls_prof_echi2                1.0845
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 0.8404
_refine_ls_number_reflns                   742
_refine_ls_number_parameters                94
_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               13.4118
_pd_proc_2theta_range_max               90.0317
_pd_proc_2theta_range_inc              0.016711
_pd_proc_wavelength                    1.540560
 
_computing_structure_refinement      FULLPROF
#=============================================================================
# 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
    _atom_site_Wyck_Position
 Se1  0.9554(17)  0.9554(17)  0.9554(17)  0.03741  1.00000 Uiso Se 4a 
 Se2  0.055(2)  0.7512(12)  0.1999(19)  0.04325  1.00010 Uiso Se  12b
 Se3  0.5470(15)  0.5470(15)  0.5470(15)  0.05080  1.00000 Uiso Se  4a
 Se4  0.2533(15)  0.7968(17)  0.9535(19)  0.03153  1.00010 Uiso Se  12b
 Sn1  0.7754(9)  0.7754(9)  0.7754(9)  0.04354  1.00000 Uiso Sn  4a
 Sn2  0.0324(11)  0.9758(8)  0.2265(12)  0.04048  1.00010 Uiso Sn  12b
 Sn3  0.2174(10)  0.2174(10)  0.2174(10)  0.04950  1.00000 Uiso Sn  4a
 Sn4  0.0140(12)  0.7390(12)  0.9819(15)  0.05850  1.00010 Uiso Sn 12b 
#=============================================================================

