# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JULY13_publ
_database_code_depnum_ccdc_archive 'CCDC 1400569'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_pd_block_id                     2015-05-07T08:12|JULY13|James_A._Kaduk|D2

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2015-05-07T08:12

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     24
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_number_restraints     1
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'Li2 Te C2'
_cell_length_a                   6.2979(18)
_cell_length_b                   6.2979
_cell_length_c                   4.4984(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     154.52(9)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Li Li1 0.33333 0.66667 0.282 1.0 Uiso 0.02 2
Te Te2 0.0 0.0 0.0 1.0 Uiso 0.143(6) 1
C C3 0.0 0.0 0.384 1.0 Uiso 0.02 2

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C2 Li2 Te'
_chemical_formula_weight         165.50
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 C3 2.7710(6) . 1_554 N
Te2 C3 1.7274(4) . 1_555 N
Te2 C3 1.7274(4) . -1_555 N
Te2 C3 2.7710(6) . -1_556 N
C3 Te2 1.7274(4) . 1_555 N
C3 Te2 2.7710(6) . 1_556 N
C3 C3 1.04362(23) . -1_556 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Te2 C3 180.0 1_555 . -1_555 N
Te2 C3 C3 180.0 1_555 . -1_556 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Li 2.0 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530
168.261 0.03770 International_Tables_Vol_C
Te 1.0 0.000 0.000 19.9644 4.81742 19.0138 0.42088 6.14487 28.5284 2.52390
70.8403 4.35200 International_Tables_Vol_C
C 2.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540629 1.000 K\a~1~ 1
1.544451 0.000 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0426
_pd_proc_ls_prof_wR_factor       0.0627
_pd_proc_ls_prof_wR_expected     0.0283
_refine_ls_R_Fsqd_factor         0.79340

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    1178.03     2:   -1306.96     3:    445.797    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    1.949 #2(GV)   =    0.000 #3(GW)   =    1.735
 #4(LX)   =   17.564 #5(LY)   =    0.757 #6(trns) =    5.141
 #7(asym) =   3.0390 #8(shft) =  -1.0807 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.35 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_info_datetime           2015-05-07T08:12:06
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        4.9978
_pd_meas_2theta_range_max        100.0036
_pd_meas_2theta_range_inc        0.02021
_pd_proc_2theta_range_min        4.9078
_pd_proc_2theta_range_max        99.9136
_pd_proc_2theta_range_inc        0.02021

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
9475.0 . . .
9082.0 . . .
8491.0 . . .
8424.0 . . .
8163.0 . . .
8150.0 . . .
7954.0 . . .
7858.0 . . .
7914.0 . . .
7809.0 . . .
7800.0 . . .
7791.0 . . .
7673.0 . . .
7628.0 . . .
7616.0 . . .
7532.0 . . .
7631.0 . . .
7428.0 . . .
7558.0 . . .
7564.0 . . .
7318.0 . . .
7406.0 . . .
7289.0 . . .
7234.0 . . .
7154.0 . . .
7185.0 . . .
7187.0 . . .
7240.0 . . .
7155.0 . . .
7066.0 . . .
7023.0 . . .
7119.0 . . .
6970.0 . . .
7029.0 . . .
6956.0 . . .
7185.0 . . .
6847.0 . . .
6938.0 . . .
7089.0 . . .
6835.0 . . .
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6840.0 . . .
6938.0 . . .
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6845.0 . . .
6688.0 . . .
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6772.0 . . .
6628.0 . . .
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6734.0 . . .
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6661.0 . . .
6491.0 . . .
6522.0 . . .
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6631.0 . . .
6525.0 . . .
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6119.0 . . .
6024.0 . . .
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6091.0 . . .
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6215.0 . . .
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6048.0 . . .
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6068.0 . . .
5988.0 . . .
6000.0 . . .
6067.0 . . .
5977.0 . . .
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6117.0 . . .
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6200.0 . . .
6045.0 . . .
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6431.0 . . .
6218.0 . . .
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6319.0 . . .
6263.0 . . .
6211.0 . . .
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6530.0 . . .
6377.0 . . .
6318.0 . . .
6446.0 . . .
6460.0 . . .
6332.0 . . .
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6333.0 . . .
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6272.0 . . .
6280.0 . . .
6297.0 . . .
6496.0 . . .
6569.0 . . .
6513.0 . . .
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6624.0 . . .
6574.0 . . .
6578.0 . . .
6651.0 . . .
6594.0 . . .
6719.0 . . .
6648.0 . . .
6713.0 . . .
6744.0 . . .
6884.0 . . .
6697.0 . . .
6767.0 . . .
6854.0 . . .
6938.0 . . .
7007.0 . . .
7137.0 . . .
7066.0 . . .
7288.0 . . .
7205.0 . . .
7179.0 . . .
7301.0 . . .
7474.0 . . .
7314.0 . . .
7636.0 . . .
7409.0 . . .
7461.0 . . .
7553.0 . . .
7710.0 . . .
7607.0 . . .
7666.0 . . .
7760.0 . . .
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7695.0 . . .
7992.0 . . .
7794.0 . . .
7810.0 . . .
7972.0 . . .
7997.0 . . .
8107.0 . . .
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8164.0 . . .
8250.0 . . .
8210.0 . . .
8110.0 . . .
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8201.0 . . .
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8394.0 . . .
8490.0 . . .
8340.0 . . .
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8540.0 . . .
8467.0 . . .
8303.0 . . .
8577.0 . . .
8355.0 . . .
8522.0 . . .
8493.0 . . .
8539.0 . . .
8432.0 . . .
8428.0 . . .
8549.0 . . .
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8478.0 . . .
8490.0 . . .
8495.0 . . .
8503.0 . . .
8644.0 . . .
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8448.0 . . .
8632.0 . . .
8590.0 . . .
8668.0 . . .
8792.0 . . .
8494.0 . . .
8748.0 . . .
8508.0 . . .
8556.0 . . .
8480.0 . . .
8655.0 . . .
8433.0 . . .
8718.0 . . .
8727.0 . . .
8761.0 . . .
8392.0 . . .
8688.0 . . .
8611.0 . . .
8715.0 . . .
8445.0 . . .
8559.0 . . .
8347.0 . . .
8437.0 . . .
8380.0 . . .
8511.0 . . .
8224.0 . . .
8353.0 . . .
8426.0 . . .
8141.0 . . .
8066.0 . . .
8027.0 . . .
8061.0 . . .
7873.0 . . .
8053.0 . . .
7781.0 . . .
7744.0 . . .
7585.0 . . .
7766.0 . . .
7522.0 . . .
7512.0 . . .
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7439.0 . . .
7472.0 . . .
7161.0 . . .
7407.0 . . .
7161.0 . . .
7174.0 . . .
7216.0 . . .
6741.0 . . .
7146.0 . . .
6905.0 . . .
6965.0 . . .
6964.0 . . .
6938.0 . . .
6736.0 . . .
6669.0 . . .
6745.0 . . .
6506.0 . . .
6707.0 . . .
6628.0 . . .
6556.0 . . .
6602.0 . . .
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6553.0 . . .
6375.0 . . .
6435.0 . . .
6318.0 . . .
6357.0 . . .
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6144.0 . . .
6193.0 . . .
6164.0 . . .
5999.0 . . .
6034.0 . . .
6120.0 . . .
6014.0 . . .
5792.0 . . .
5957.0 . . .
5784.0 . . .
6053.0 . . .
6002.0 . . .
5884.0 . . .
5809.0 . . .
5724.0 . . .
5653.0 . . .
5835.0 . . .
5702.0 . . .
5554.0 . . .
5707.0 . . .
5740.0 . . .
5598.0 . . .
5550.0 . . .
5484.0 . . .
5799.0 . . .
5605.0 . . .
5472.0 . . .
5539.0 . . .
5392.0 . . .
5466.0 . . .
5612.0 . . .
5521.0 . . .
5480.0 . . .
5284.0 . . .
5327.0 . . .
5408.0 . . .
5400.0 . . .
5415.0 . . .
5417.0 . . .
5348.0 . . .
5353.0 . . .
5381.0 . . .
5293.0 . . .
5244.0 . . .
5235.0 . . .
5419.0 . . .
5304.0 . . .
5391.0 . . .
5409.0 . . .
5328.0 . . .
5222.0 . . .
5210.0 . . .
5208.0 . . .
5340.0 . . .
5453.0 . . .
5350.0 . . .
5548.0 . . .
5589.0 . . .
5613.0 . . .
5487.0 . . .
5526.0 . . .
5386.0 . . .
5475.0 . . .
5603.0 . . .
5459.0 . . .
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5177.0 . . .
5195.0 . . .
5204.0 . . .
5154.0 . . .
5003.0 . . .
4988.0 . . .
4822.0 . . .
4965.0 . . .
4887.0 . . .
4731.0 . . .
4662.0 . . .
4696.0 . . .
4699.0 . . .
4701.0 . . .
4702.0 . . .
4797.0 . . .
4632.0 . . .
4593.0 . . .
4631.0 . . .
4557.0 . . .
4532.0 . . .
4560.0 . . .
4408.0 . . .
4524.0 . . .
4439.0 . . .
4525.0 . . .
4439.0 . . .
4305.0 . . .
4362.0 . . .
4276.0 . . .
4505.0 . . .
4481.0 . . .
4417.0 . . .
4302.0 . . .
4353.0 . . .
4246.0 . . .
4285.0 . . .
4243.0 . . .
4192.0 . . .
4212.0 . . .
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2805.0 0.000357 2146.01196 2884.71655
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2842.0 0.000352 2128.74731 2822.33545
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2837.0 0.000352 2118.91724 2775.50488
2624.0 0.000381 2117.69019 2770.91138
2812.0 0.000356 2116.46387 2766.27637
2776.0 0.000360 2115.23779 2766.77808
2739.0 0.000365 2114.01172 2762.24316
2741.0 0.000365 2112.78662 2757.67896
2659.0 0.000376 2111.56177 2753.08374
2728.0 0.000367 2110.33716 2751.07642
2774.0 0.000360 2109.11304 2746.51978
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2782.0 0.000359 2106.66626 2737.34521
2857.0 0.0003500 2105.44312 2732.73096
2715.0 0.000368 2104.22070 2728.10254
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2775.0 0.000360 2101.77686 2718.81250
2695.0 0.000371 2100.55542 2714.15674
2579.0 0.000388 2099.33472 2709.49902
2786.0 0.000359 2098.11426 2704.84155
2664.0 0.000375 2096.89404 2700.18994
2580.0 0.000388 2095.67456 2695.54858
2594.0 0.000386 2094.45532 2690.92188
2700.0 0.000370 2093.23608 2686.31421
2617.0 0.000382 2092.01782 2681.73511
2745.0 0.000364 2090.79980 2677.18945
2667.0 0.000375 2089.58203 2672.68433
2694.0 0.000371 2088.36499 2668.23096
2679.0 0.000373 2087.14795 2663.83716
2652.0 0.000377 2085.93140 2659.51465
2698.0 0.000371 2084.71558 2655.27832
2714.0 0.000368 2083.50000 2651.14111
2600.0 0.000385 2082.28442 2647.12012
2634.0 0.000380 2081.06982 2643.23730
2677.0 0.000374 2079.85547 2639.51367
2578.0 0.000388 2078.64111 2635.97632
2540.0 0.000394 2077.42773 2632.65942
2621.0 0.000382 2076.21436 2629.59839
2567.0 0.000390 2075.00171 2626.83960
2581.0 0.000387 2073.78931 2624.43628
2608.0 0.000383 2072.57715 2622.45410
2638.0 0.000379 2071.36572 2620.97388
2722.0 0.000367 2070.15454 2620.09302
2587.0 0.000387 2068.94360 2619.93164
2647.0 0.000378 2067.73340 2620.64404
2595.0 0.000385 2066.52319 2622.42236
2604.0 0.000384 2065.31348 2625.51440
2601.0 0.000384 2064.10449 2630.23999
2638.0 0.000379 2062.89575 2637.02832
2625.0 0.000381 2061.68726 2646.44312
2756.0 0.000363 2060.47925 2659.24878
2606.0 0.000384 2059.27197 2676.48193
2769.0 0.000361 2058.06445 2699.53662
2852.0 0.0003506 2056.85791 2730.25415
2954.0 0.0003385 2055.65161 2771.05518
3234.0 0.0003092 2054.44556 2824.88672
3368.0 0.0002969 2053.23999 2894.98071
3513.0 0.0002847 2052.03491 2983.98291
3640.0 0.0002747 2050.82983 3091.90381
3856.0 0.0002593 2049.62573 3212.97412
3931.0 0.0002544 2048.42188 3333.15527
4084.0 0.0002449 2047.21826 3430.21509
4093.0 0.0002443 2046.01514 3480.68921
4036.0 0.0002478 2044.81250 3473.77686
3940.0 0.0002538 2043.60986 3417.62744
3759.0 0.0002660 2042.40820 3327.66724
3714.0 0.0002693 2041.20667 3215.64331
3538.0 0.0002826 2040.00562 3092.77319
3323.0 0.0003009 2038.80493 2972.24170
3289.0 0.0003040 2037.60449 2864.58008
3051.0 0.0003278 2036.40479 2774.26221
2967.0 0.0003370 2035.20520 2700.86304
2738.0 0.000365 2034.00610 2641.88501
2658.0 0.000376 2032.80750 2594.40112
2525.0 0.000396 2031.60913 2555.78516
2646.0 0.000378 2030.41101 2523.93970
2510.0 0.000398 2029.21375 2497.26294
2339.0 0.000428 2028.01672 2474.52979
2348.0 0.000426 2026.81982 2454.84375
2459.0 0.000407 2025.62366 2437.54248
2337.0 0.000428 2024.42786 2422.12280
2287.0 0.000437 2023.23218 2408.21191
2281.0 0.000438 2022.03735 2395.53271
2364.0 0.000423 2020.84265 2383.85645
2249.0 0.000445 2019.64844 2373.01660
2347.0 0.000426 2018.45471 2362.87769
2313.0 0.000432 2017.26111 2353.32959
2267.0 0.000441 2016.06787 2344.28491
2206.0 0.000453 2014.87561 2335.67896
2365.0 0.000423 2013.68323 2327.44580
2276.0 0.000439 2012.49133 2319.54102
2284.0 0.000438 2011.30005 2311.92554
2253.0 0.000444 2010.10876 2304.56299
2237.0 0.000447 2008.91846 2297.42993
2253.0 0.000444 2007.72815 2290.49878
2174.0 0.000460 2006.53821 2283.75146
2253.0 0.000444 2005.34888 2277.17163
2175.0 0.000460 2004.16003 2270.74243
2192.0 0.000456 2002.97119 2264.45215
2286.0 0.000437 2001.78308 2258.29199
2193.0 0.000456 2000.59534 2252.24951
2226.0 0.000449 1999.40796 2246.31836
2237.0 0.000447 1998.22095 2240.49146
2182.0 0.000458 1997.03430 2234.76196
2158.0 0.000463 1995.84790 2229.12305
2193.0 0.000456 1994.66235 2223.57422
2119.0 0.000472 1993.47693 2218.10645
2162.0 0.000463 1992.29211 2212.71875
2141.0 0.000467 1991.10754 2207.40723
2256.0 0.000443 1989.92334 2202.16748
2117.0 0.000472 1988.73938 2196.99805
2154.0 0.000464 1987.55627 2191.89819
2122.0 0.000471 1986.37329 2186.86230
2182.0 0.000458 1985.19067 2181.89063
2119.0 0.000472 1984.00867 2176.98120
2102.0 0.000476 1982.82678 2172.13086
2049.0 0.000488 1981.64539 2167.33984
2106.0 0.000475 1980.46460 2162.60767
2171.0 0.000461 1979.28394 2152.72876
2084.0 0.000480 1978.10388 2148.28540
2169.0 0.000461 1976.92419 2143.88721
2112.0 0.000473 1975.74475 2136.89502
2145.0 0.000466 1974.56604 2132.67822
2104.0 0.000475 1973.38745 2128.49927
2110.0 0.000474 1972.20935 2124.35986
2076.0 0.000482 1971.03162 2120.25952
2111.0 0.000474 1969.85437 2116.19800
2147.0 0.000466 1968.67712 2112.17456
2138.0 0.000468 1967.50110 2108.19238
2086.0 0.000479 1966.32483 2104.24683
2108.0 0.000474 1965.14917 2100.34082
2139.0 0.000468 1963.97400 2096.47290
2018.0 0.000496 1962.79895 2092.64233
2003.0 0.000499 1961.62439 2088.85034
2096.0 0.000477 1960.45056 2085.09644
2185.0 0.000458 1959.27673 2081.37915
2067.0 0.000484 1958.10352 2077.69946
2022.0 0.000495 1956.93079 2074.05737
1989.0 0.000503 1955.75818 2070.45093
2042.0 0.000490 1954.58594 2066.88086
2087.0 0.000479 1953.41455 2063.34790
2131.0 0.000469 1952.24329 2059.84985
2020.0 0.000495 1951.07239 2056.38721
2084.0 0.000480 1949.90198 2052.95996
1972.0 0.000507 1948.73206 2049.56738
2117.0 0.000472 1947.56213 2046.20789
1995.0 0.000501 1946.39319 2042.88403
2078.0 0.000481 1945.22424 2039.59265
2082.0 0.000480 1944.05591 2036.33447
2002.0 0.000500 1942.88782 2033.10876
1983.0 0.000504 1941.71997 2029.91492
2005.0 0.000499 1940.55322 2026.75427
1929.0 0.000518 1939.38623 2023.62329
2029.0 0.000493 1938.21985 2020.52417
2053.0 0.000487 1937.05396 2017.45508
2047.0 0.000489 1935.88818 2014.41565
2066.0 0.000484 1934.72290 2011.40515
2034.0 0.000492 1933.55835 2008.42456
2045.0 0.000489 1932.39380 2005.47180
2052.0 0.000487 1931.22986 2002.54675
2039.0 0.000490 1930.06628 1999.64954
1989.0 0.000503 1928.90308 1996.77869
2040.0 0.000490 1927.74023 1993.93372
2047.0 0.000489 1926.57800 1991.11572
2000.0 0.000500 1925.41589 1988.32190
1921.0 0.000521 1924.25439 1985.55273
2062.0 0.000485 1923.09338 1982.80823
2050.0 0.000488 1921.93250 1980.08716
2092.0 0.000478 1920.77197 1977.38843
1993.0 0.000502 1919.61230 1974.71326
2011.0 0.000497 1918.45276 1972.05933
1969.0 0.000508 1917.29346 1969.42639
2045.0 0.000489 1916.13477 1966.81494
2080.0 0.000481 1914.97656 1964.22327
1997.0 0.000501 1913.81836 1961.65088
1948.0 0.000513 1912.66101 1959.09851
2034.0 0.000492 1911.50391 1956.56409
1973.0 0.000507 1910.34729 1954.04810
1954.0 0.000512 1909.19092 1951.54871
2024.0 0.000494 1908.03491 1949.06653
1961.0 0.000510 1906.87952 1946.60107
1985.0 0.000504 1905.72437 1944.15051
2027.0 0.000493 1904.56970 1941.71558
2015.0 0.000496 1903.41541 1939.29541
1904.0 0.000525 1902.26135 1936.88904
1933.0 0.000517 1901.10779 1934.49585
1919.0 0.000521 1899.95496 1932.11658
1991.0 0.000502 1898.80225 1929.74915
1995.0 0.000501 1897.64990 1927.39368
1979.0 0.000505 1896.49805 1925.04980
2024.0 0.000494 1895.34668 1922.71655
1959.0 0.000510 1894.19543 1920.39343
2082.0 0.000480 1893.04492 1918.08105
2073.0 0.000482 1891.89465 1915.77734
2002.0 0.000500 1890.74475 1913.48230
1993.0 0.000502 1889.59534 1911.19641
2065.0 0.000484 1888.44629 1908.91785
2001.0 0.000500 1887.29736 1906.64624
2037.0 0.000491 1886.14929 1904.38269
1999.0 0.000500 1885.00146 1902.12500
2008.0 0.000498 1883.85400 1899.87341
2048.0 0.000488 1882.70703 1897.62756
1987.0 0.000503 1881.56030 1895.38635
2086.0 0.000479 1880.41431 1893.15088
1916.0 0.000522 1879.26843 1890.91870
2107.0 0.000475 1878.12292 1888.69067
1979.0 0.000505 1876.97803 1886.46631
2164.0 0.000462 1875.83325 1884.24475
2036.0 0.000491 1874.68896 1882.02588
2098.0 0.000477 1873.54529 1879.81006
2151.0 0.000465 1872.40198 1877.59558
2031.0 0.000492 1871.25879 1875.38257
2005.0 0.000499 1870.11646 1873.17126
2067.0 0.000484 1868.97412 1870.96106
2139.0 0.000468 1867.83215 1868.75061
1974.0 0.000507 1866.69104 1866.54150
2116.0 0.000473 1865.55005 1864.33179
2095.0 0.000477 1864.40930 1862.12183
2028.0 0.000493 1863.26929 1859.91138
2011.0 0.000497 1862.12952 1857.70020
2001.0 0.000500 1860.98999 1855.48743
1981.0 0.000505 1859.85107 1853.27380
2031.0 0.000492 1858.71265 1851.05859
2085.0 0.000480 1857.57434 1848.84106
1930.0 0.000518 1856.43677 1846.62207
1971.0 0.000507 1855.29932 1844.40063
2017.0 0.000496 1854.16223 1842.17627
1966.0 0.000509 1853.02588 1839.95007
1907.0 0.000524 1851.88965 1840.05896
1927.0 0.000519 1850.75415 1837.91211
1901.0 0.000526 1849.61877 1835.76672
1964.0 0.000509 1848.48364 1833.62256
1870.0 0.000535 1847.34937 1832.63867
1910.0 0.000524 1846.21521 1830.54163
1897.0 0.000527 1845.08142 1828.44958
1849.0 0.000541 1843.94812 1826.36365
1794.0 0.000557 1842.81519 1824.28381
1899.0 0.000527 1841.68250 1822.21069
1905.0 0.000525 1840.55054 1820.14612
1924.0 0.000520 1839.41895 1818.09070
1824.0 0.000548 1838.28748 1816.04456
1844.0 0.000542 1837.15674 1814.01050
1921.0 0.000521 1836.02625 1811.98889
1793.0 0.000558 1834.89600 1809.98096
1896.0 0.000527 1833.76648 1807.99023
1886.0 0.000530 1832.63721 1806.01685
1751.0 0.000571 1831.50842 1804.06409
1771.0 0.000565 1830.37988 1802.13416
1775.0 0.000563 1829.25183 1800.23010
1820.0 0.000549 1828.12390 1798.35486
1751.0 0.000571 1826.99683 1796.51343
1748.0 0.000572 1825.87000 1794.70886
1796.0 0.000557 1824.74353 1792.94678
1717.0 0.000582 1823.61755 1791.23291
1760.0 0.000568 1822.49182 1789.57373
1684.0 0.000594 1821.36646 1787.97717
1761.0 0.000568 1820.24182 1786.45300
1757.0 0.000569 1819.11731 1785.01038
1733.0 0.000577 1817.99353 1783.66370
1723.0 0.000580 1816.86963 1782.42578
1821.0 0.000549 1815.74646 1781.31628
1799.0 0.000556 1814.62378 1780.35571
1688.0 0.000592 1813.50122 1779.56958
1703.0 0.000587 1812.37927 1778.98938
1756.0 0.000569 1811.25781 1778.65417
1679.0 0.000596 1810.13647 1778.61023
1757.0 0.000569 1809.01563 1778.91821
1804.0 0.000554 1807.89539 1779.65076
1743.0 0.000574 1806.77515 1780.90442
1782.0 0.000561 1805.65552 1782.80237
1816.0 0.000551 1804.53662 1785.50488
1705.0 0.000587 1803.41785 1789.22656
1812.0 0.000552 1802.29932 1794.25525
1749.0 0.000572 1801.18152 1800.97485
1754.0 0.000570 1800.06384 1809.91003
1741.0 0.000574 1798.94653 1821.75488
1881.0 0.000532 1797.82996 1837.41968
1887.0 0.000530 1796.71362 1858.05652
1872.0 0.000534 1795.59741 1885.01025
1906.0 0.000525 1794.48206 1919.57458
1988.0 0.000503 1793.36694 1962.41638
1939.0 0.000516 1792.25195 2012.28296
1974.0 0.000507 1791.13782 2064.44336
2036.0 0.000491 1790.02368 2110.10132
2033.0 0.000492 1788.91028 2138.76831
2129.0 0.000470 1787.79724 2144.31201
2101.0 0.000476 1786.68445 2129.12402
1997.0 0.000501 1785.57214 2100.21948
2062.0 0.000485 1784.46021 2062.34717
1973.0 0.000507 1783.34851 2017.43103
1921.0 0.000521 1782.23767 1968.47351
1810.0 0.000552 1781.12683 1920.34534
1834.0 0.000545 1780.01648 1877.22546
1791.0 0.000558 1778.90662 1840.90552
1781.0 0.000561 1777.79712 1811.26733
1755.0 0.000570 1776.68787 1787.34375
1762.0 0.000568 1775.57935 1768.00513
1762.0 0.000568 1774.47107 1752.21558
1655.0 0.000604 1773.36316 1739.15210
1778.0 0.000562 1772.25562 1728.17554
1734.0 0.000577 1771.14868 1718.80151
1669.0 0.000599 1770.04175 1710.66833
1664.0 0.000601 1768.93567 1703.51074
1641.0 0.000609 1767.82983 1697.12219
1648.0 0.000607 1766.72437 1691.35303
1573.0 0.000636 1765.61926 1686.08630
1657.0 0.000604 1764.51453 1681.23291
1645.0 0.000608 1763.41016 1676.72131
1584.0 0.000631 1762.30652 1672.49854
1608.0 0.000622 1761.20313 1668.51746
1667.0 0.000600 1760.09998 1664.74255
1608.0 0.000622 1758.99731 1662.67407
1604.0 0.000623 1757.89514 1659.27478
1590.0 0.000629 1756.79358 1656.01123
1643.0 0.000609 1755.69202 1652.86511
1604.0 0.000623 1754.59082 1650.57556
1596.0 0.000627 1753.49036 1647.65063
1608.0 0.000622 1752.39014 1644.80933
1594.0 0.000627 1751.29016 1642.04395
1577.0 0.000634 1750.19092 1639.34888
1611.0 0.000621 1749.09204 1636.71729
1636.0 0.000611 1747.99316 1634.14319
1604.0 0.000623 1746.89514 1631.62415
1488.0 0.000672 1745.79736 1629.15540
1566.0 0.000639 1744.69971 1626.73315
1652.0 0.000605 1743.60303 1624.35693
1642.0 0.000609 1742.50635 1622.02307
1647.0 0.000607 1741.40991 1619.72913
1534.0 0.000652 1740.31445 1617.47559
1605.0 0.000623 1739.21912 1615.25952
1510.0 0.000662 1738.12378 1613.08008
1549.0 0.000646 1737.02942 1610.93762
1566.0 0.000639 1735.93530 1608.83118
1526.0 0.000655 1734.84155 1606.75989
1605.0 0.000623 1733.74829 1604.72449
1508.0 0.000663 1732.65527 1602.72412
1613.0 0.000620 1731.56250 1600.75952
1598.0 0.000626 1730.47058 1598.83240
1621.0 0.000617 1729.37878 1596.94202
1596.0 0.000627 1728.28748 1595.09033
1595.0 0.000627 1727.19653 1590.94861
1544.0 0.000648 1726.10571 1589.25781
1579.0 0.000633 1725.01587 1587.60645
1548.0 0.000646 1723.92603 1585.99646
1640.0 0.000610 1722.83679 1583.26624
1596.0 0.000627 1721.74780 1581.78821
1448.0 0.000691 1720.65942 1580.35999
1591.0 0.000629 1719.57104 1578.98462
1577.0 0.000634 1718.48352 1577.66870
1504.0 0.000665 1717.39624 1576.41748
1507.0 0.000664 1716.30933 1575.23779
1530.0 0.000654 1715.22290 1574.13757
1550.0 0.000645 1714.13672 1573.12598
1532.0 0.000653 1713.05078 1572.21436
1563.0 0.000640 1711.96570 1571.41528
1551.0 0.000645 1710.88086 1570.74438
1462.0 0.000684 1709.79639 1570.21973
1631.0 0.000613 1708.71252 1569.86365
1541.0 0.000649 1707.62866 1569.70239
1577.0 0.000634 1706.54517 1569.76892
1571.0 0.000637 1705.46265 1570.10339
1554.0 0.000644 1704.38000 1570.75500
1555.0 0.000643 1703.29797 1571.78662
1575.0 0.000635 1702.21655 1573.27698
1601.0 0.000625 1701.13501 1575.32654
1641.0 0.000609 1700.05432 1578.06799
1576.0 0.000635 1698.97400 1581.67139
1668.0 0.000600 1697.89368 1586.36865
1568.0 0.000638 1696.81421 1592.46667
1620.0 0.000617 1695.73511 1600.38000
1673.0 0.000598 1694.65613 1610.66125
1650.0 0.000606 1693.57788 1624.03320
1687.0 0.000593 1692.49976 1641.43726
1590.0 0.000629 1691.42212 1664.01208
1701.0 0.000588 1690.34497 1693.00366
1660.0 0.000602 1689.26807 1729.43884
1693.0 0.000591 1688.19153 1773.30859
1768.0 0.000566 1687.11572 1822.17700
1814.0 0.000551 1686.04016 1869.93018
1803.0 0.000555 1684.96497 1907.15820
1826.0 0.000548 1683.89014 1925.26758
1882.0 0.000531 1682.81580 1922.28210
1819.0 0.000550 1681.74158 1903.52136
1721.0 0.000581 1680.66821 1875.36206
1788.0 0.000559 1679.59497 1840.44250
1702.0 0.000588 1678.52222 1799.58972
1779.0 0.000562 1677.44983 1755.51917
1679.0 0.000596 1676.37781 1712.67212
1701.0 0.000588 1675.30603 1674.58472
1761.0 0.000568 1674.23511 1642.66479
1660.0 0.000602 1673.16443 1616.69519
1675.0 0.000597 1672.09399 1595.80139
1709.0 0.000585 1671.02405 1578.97864
1583.0 0.000632 1669.95435 1565.32434
1569.0 0.000637 1668.88538 1554.11938
1594.0 0.000627 1667.81665 1544.79309
1614.0 0.000620 1666.74829 1536.92029
1549.0 0.000646 1665.68042 1530.18018
1670.0 0.000599 1664.61279 1524.32971
1635.0 0.000612 1663.54553 1519.18774
1593.0 0.000628 1662.47913 1514.61865
1552.0 0.000644 1661.41260 1510.51392
1551.0 0.000645 1660.34680 1506.79272
1516.0 0.000660 1659.28149 1503.39124
1555.0 0.000643 1658.21606 1500.25671
1545.0 0.000647 1657.15149 1497.34851
1529.0 0.000654 1656.08740 1494.63440
1548.0 0.000646 1655.02332 1492.08484
1487.0 0.000672 1653.95972 1489.67859
1538.0 0.000650 1652.89685 1487.39709
1550.0 0.000645 1651.83398 1485.22339
1601.0 0.000625 1650.77161 1483.14514
1491.0 0.000671 1649.70996 1481.15149
1589.0 0.000629 1648.64832 1479.23181
1493.0 0.000670 1647.58728 1477.37891
1523.0 0.000657 1646.52686 1475.58569
1534.0 0.000652 1645.46655 1473.84570
1508.0 0.000663 1644.40649 1472.15356
1474.0 0.000678 1643.34717 1470.50549
1547.0 0.000646 1642.28809 1468.89673
1546.0 0.000647 1641.22925 1467.32373
1500.0 0.000667 1640.17126 1465.78418
1427.0 0.000701 1639.11316 1464.27441
1445.0 0.000692 1638.05591 1462.79297
1463.0 0.000684 1636.99890 1461.33655
1469.0 0.000681 1635.94226 1459.90393
1547.0 0.000646 1634.88599 1458.49304
1489.0 0.000672 1633.83032 1457.10278
1481.0 0.000675 1632.77466 1455.73096
1519.0 0.000658 1631.71973 1454.37695
1463.0 0.000684 1630.66516 1453.03955
1482.0 0.000675 1629.61096 1451.71729
1444.0 0.000693 1628.55713 1450.40967
1526.0 0.000655 1627.50378 1449.11523
1434.0 0.000697 1626.45056 1447.83362
1468.0 0.000681 1625.39819 1446.56409
1422.0 0.000703 1624.34595 1445.30579
1523.0 0.000657 1623.29419 1444.05823
1479.0 0.000676 1622.24280 1442.82043
1499.0 0.000667 1621.19177 1441.59253
1446.0 0.000692 1620.14111 1440.37317
1431.0 0.000699 1619.09106 1439.16296
1439.0 0.000695 1618.04126 1437.96021
1427.0 0.000701 1616.99182 1436.76538
1423.0 0.000703 1615.94299 1435.57800
1419.0 0.000705 1614.89429 1434.39734
1432.0 0.000698 1613.84595 1433.22314
1461.0 0.000684 1612.79846 1432.05579
1349.0 0.000741 1611.75110 1429.36145
1425.0 0.000702 1610.70435 1428.24927
1387.0 0.000721 1609.65759 1427.14038
1405.0 0.000712 1608.61145 1426.03491
1477.0 0.000677 1607.56592 1424.93323
1389.0 0.000720 1606.52039 1423.08496
1347.0 0.000742 1605.47546 1422.01025
1426.0 0.000701 1604.43115 1420.93799
1370.0 0.000730 1603.38684 1419.86707
1469.0 0.000681 1602.34314 1418.79822
1366.0 0.000732 1601.29993 1417.73132
1385.0 0.000722 1600.25708 1416.66614
1418.0 0.000705 1599.21436 1415.60229
1419.0 0.000705 1598.17249 1414.54053
1400.0 0.000714 1597.13074 1413.48022
1401.0 0.000714 1596.08923 1412.42102
1419.0 0.000705 1595.04858 1411.36353
1367.0 0.000732 1594.00806 1410.30725
1414.0 0.000707 1592.96777 1409.25220
1407.0 0.000711 1591.92834 1408.19873
1348.0 0.000742 1590.88904 1407.14612
1490.0 0.000671 1589.84998 1406.09448
1373.0 0.000728 1588.81165 1405.04431
1360.0 0.000735 1587.77356 1403.99487
1449.0 0.000690 1586.73572 1402.94629
1406.0 0.000711 1585.69873 1401.89880
1380.0 0.000725 1584.66187 1400.85205
1444.0 0.000693 1583.62524 1399.80591
1398.0 0.000715 1582.58936 1398.76086
1445.0 0.000692 1581.55371 1397.71619
1434.0 0.000697 1580.51843 1396.67224
1423.0 0.000703 1579.48364 1395.62891
1440.0 0.000694 1578.44897 1394.58582
1390.0 0.000719 1577.41516 1393.54358
1347.0 0.000742 1576.38147 1392.50146
1323.0 0.000756 1575.34827 1391.46008
1383.0 0.000723 1574.31543 1390.41870
1338.0 0.000747 1573.28308 1389.37781
1352.0 0.000740 1572.25085 1388.33679
1395.0 0.000717 1571.21948 1387.29639
1408.0 0.000710 1570.18823 1386.25598
1400.0 0.000714 1569.15735 1385.21570
1371.0 0.000729 1568.12695 1384.17542
1362.0 0.000734 1567.09705 1383.13513
1360.0 0.000735 1566.06726 1382.09473
1341.0 0.000746 1565.03821 1381.05457
1371.0 0.000729 1564.00952 1380.01404
1366.0 0.000732 1562.98108 1378.97339
1322.0 0.000756 1561.95300 1377.93250
1315.0 0.000760 1560.92554 1376.89136
1354.0 0.000739 1559.89819 1375.84961
1344.0 0.000744 1558.87158 1374.80823
1349.0 0.000741 1557.84521 1373.76599
1363.0 0.000734 1556.81921 1372.72339
1341.0 0.000746 1555.79382 1371.68042
1283.0 0.000779 1554.76855 1370.63660
1359.0 0.000736 1553.74402 1369.59265
1262.0 0.000792 1552.71960 1368.54785
1304.0 0.000767 1551.69543 1367.50220
1346.0 0.000743 1550.67212 1366.45630
1345.0 0.000743 1549.64893 1365.40930
1342.0 0.000745 1548.62610 1364.36157
1398.0 0.000715 1547.60388 1363.31311
1396.0 0.000716 1546.58203 1362.26367
1313.0 0.000762 1545.56030 1361.21313
1360.0 0.000735 1544.53931 1361.65845
1340.0 0.000746 1543.51868 1360.66077
1348.0 0.000742 1542.49817 1359.66492
1323.0 0.000756 1541.47839 1358.67114
1341.0 0.000746 1540.45898 1357.67993
1336.0 0.000749 1539.43982 1357.43750
1316.0 0.000760 1538.42114 1356.47888
1377.0 0.000726 1537.40283 1355.52478
1293.0 0.000773 1536.38477 1354.57568
1314.0 0.000761 1535.36743 1353.63245
1315.0 0.000760 1534.35034 1352.69482
1317.0 0.000759 1533.33374 1351.76428
1320.0 0.000758 1532.31750 1350.84082
1307.0 0.000765 1531.30151 1349.92566
1375.0 0.000727 1530.28589 1349.01917
1365.0 0.000733 1529.27100 1348.12292
1319.0 0.000758 1528.25635 1347.23755
1350.0 0.000741 1527.24207 1346.36438
1324.0 0.000755 1526.22827 1345.50464
1365.0 0.000733 1525.21460 1344.65979
1346.0 0.000743 1524.20178 1343.83215
1342.0 0.000745 1523.18909 1343.02332
1297.0 0.000771 1522.17688 1342.23572
1295.0 0.000772 1521.16504 1341.47192
1383.0 0.000723 1520.15369 1340.73486
1318.0 0.000759 1519.14233 1340.02820
1368.0 0.000731 1518.13196 1339.35608
1340.0 0.000746 1517.12170 1338.72339
1263.0 0.000792 1516.11194 1338.13525
1325.0 0.000755 1515.10254 1337.59827
1311.0 0.000763 1514.09351 1337.12073
1322.0 0.000756 1513.08472 1336.71082
1332.0 0.000751 1512.07690 1336.38074
1360.0 0.000735 1511.06885 1336.14221
1373.0 0.000728 1510.06152 1336.01196
1352.0 0.000740 1509.05469 1336.00928
1386.0 0.000722 1508.04797 1336.15723
1361.0 0.000735 1507.04175 1336.48560
1355.0 0.000738 1506.03613 1337.02991
1342.0 0.000745 1505.03052 1337.83691
1415.0 0.000707 1504.02563 1338.96460
1430.0 0.000699 1503.02124 1340.48877
1389.0 0.000720 1502.01685 1342.50842
1357.0 0.000737 1501.01306 1345.15442
1403.0 0.000713 1500.00989 1348.60010
1450.0 0.000690 1499.00671 1353.08081
1477.0 0.000677 1498.00439 1358.90771
1474.0 0.000678 1497.00220 1366.49390
1580.0 0.000633 1496.00037 1376.37305
1571.0 0.000637 1494.99915 1389.20264
1557.0 0.000642 1493.99817 1405.75073
1537.0 0.000651 1492.99768 1426.73364
1582.0 0.000632 1491.99756 1452.44885
1713.0 0.000584 1490.99780 1482.03394
1606.0 0.000623 1489.99829 1512.46533
1704.0 0.000587 1488.99963 1538.24329
1625.0 0.000615 1488.00098 1553.31445
1736.0 0.000576 1487.00293 1554.94800
1683.0 0.000594 1486.00525 1545.82178
1631.0 0.000613 1485.00793 1530.91809
1679.0 0.000596 1484.01086 1513.27930
1597.0 0.000626 1483.01453 1492.22278
1657.0 0.000604 1482.01843 1467.62183
1566.0 0.000639 1481.02271 1441.03687
1551.0 0.000645 1480.02747 1415.21045
1528.0 0.000654 1479.03259 1392.22693
1520.0 0.000658 1478.03784 1373.00903
1474.0 0.000678 1477.04407 1357.15967
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250.0 0.00400 262.80978 284.26010
281.0 0.00356 262.89764 284.19345
251.0 0.00398 262.98596 284.10904
288.0 0.003472 263.07471 284.02835
257.0 0.00389 263.16385 283.94424
277.0 0.00361 263.25339 283.87097
257.0 0.00389 263.34335 283.81100
264.0 0.00379 263.43372 283.76459
265.0 0.00377 263.52444 283.73032
266.0 0.00376 263.61563 283.70575
271.0 0.00369 263.70718 283.68814
257.0 0.00389 263.79916 283.67490
271.0 0.00369 263.89154 283.66357
272.0 0.00368 263.98428 283.65347
257.0 0.00389 264.07748 283.64423
248.0 0.00403 264.17099 283.63617
265.0 0.00377 264.26501 283.62860
266.0 0.00376 264.35938 283.62067
308.0 0.003247 264.45419 283.61673
272.0 0.00368 264.54941 283.60837
267.0 0.00375 264.64499 283.60092
249.0 0.00402 264.74100 283.59546
260.0 0.00385 264.83740 283.59299
259.0 0.00386 264.93423 283.59366
260.0 0.00385 265.03137 283.59695
283.0 0.00353 265.12903 283.60202
242.0 0.00413 265.22702 283.60794
270.0 0.00370 265.32544 283.61395
243.0 0.00412 265.42429 283.62024
276.0 0.00362 265.52350 283.62646
282.0 0.00355 265.62317 283.63284
254.0 0.00394 265.72318 283.63937
292.0 0.003425 265.82364 283.64572
279.0 0.00358 265.92450 283.65225
301.0 0.003322 266.02573 283.65793
278.0 0.00360 266.12741 283.66409
271.0 0.00369 266.22940 283.67136
280.0 0.00357 266.33188 283.68011
284.0 0.00352 266.43472 283.69073
289.0 0.003460 266.53802 283.70340
259.0 0.00386 266.64169 283.71808
275.0 0.00364 266.74573 283.73486
290.0 0.003448 266.85022 283.75363
288.0 0.003472 266.95508 283.77435
276.0 0.00362 267.06039 283.79727
270.0 0.00370 267.16611 283.82214
267.0 0.00375 267.27219 283.84946
273.0 0.00366 267.37866 283.87918
316.0 0.003165 267.48553 283.91165
294.0 0.003401 267.59286 283.94742
284.0 0.00352 267.70056 283.98584
279.0 0.00358 267.80869 284.02798
269.0 0.00372 267.91718 284.07364
283.0 0.00353 268.02609 284.12308
297.0 0.003367 268.13541 284.17581
283.0 0.00353 268.24512 284.23093
295.0 0.003390 268.35529 284.28668
295.0 0.003390 268.46582 284.34177
273.0 0.00366 268.57675 284.39462
263.0 0.00380 268.68802 284.44592
265.0 0.00377 268.79977 284.49768
279.0 0.00358 268.91196 284.55298
267.0 0.00375 269.02451 284.61523
276.0 0.00362 269.13748 284.68719
292.0 0.003425 269.25076 284.77097
281.0 0.00356 269.36453 284.86792
290.0 0.003448 269.47876 284.96500
292.0 0.003425 269.59329 285.08609
270.0 0.00370 269.70825 285.21283
284.0 0.00352 269.82364 285.33612
262.0 0.00382 269.93939 285.44327
296.0 0.003378 270.05557 285.52139
264.0 0.00379 270.17215 285.56287
304.0 0.003289 270.28918 285.56845
304.0 0.003289 270.40652 285.54767
269.0 0.00372 270.52435 285.51410
296.0 0.003378 270.64255 285.47968
270.0 0.00370 270.76111 285.45331
294.0 0.003401 270.88016 285.44025
298.0 0.003356 270.99954 285.44275
290.0 0.003448 271.11942 285.46106
285.0 0.00351 271.23959 285.48801
250.0 0.00400 271.36023 285.53470
268.0 0.00373 271.48117 285.59094
287.0 0.003484 271.60263 285.65186
280.0 0.00357 271.72446 285.71066
300.0 0.003333 271.84671 285.76065
298.0 0.003356 271.96936 285.79669
302.0 0.003311 272.09238 285.81827
287.0 0.003484 272.21585 285.82895
290.0 0.003448 272.33966 285.83432
281.0 0.00356 272.46393 285.83994
270.0 0.00370 272.58862 285.84940
303.0 0.003300 272.71359 285.86481
297.0 0.003367 272.83911 285.88690
285.0 0.00351 272.96494 285.91562
286.0 0.003497 273.09122 285.95038
321.0 0.003115 273.21790 285.99051
299.0 0.003344 273.34500 286.03552
297.0 0.003367 273.47250 286.08487
300.0 0.003333 273.60034 286.13782
317.0 0.003155 273.72870 286.19421
295.0 0.003390 273.85733 286.25342
284.0 0.00352 273.98642 286.31964
285.0 0.00351 274.11597 286.38422
313.0 0.003195 274.24585 286.45090
301.0 0.003322 274.37613 286.51968
297.0 0.003367 274.50681 286.59045
276.0 0.00362 274.63797 286.66327
297.0 0.003367 274.76947 286.73764
277.0 0.00361 274.90140 286.81384
308.0 0.003247 275.03375 286.89178
281.0 0.00356 275.16644 286.97147
287.0 0.003484 275.29959 287.05273
283.0 0.00353 275.43311 287.13470
313.0 0.003195 275.56708 287.21960
329.0 0.003040 275.70132 287.30606
278.0 0.00360 275.83609 287.39462
338.0 0.002959 275.97122 287.48712
285.0 0.00351 276.10678 287.57977
322.0 0.003106 276.24280 287.67468
309.0 0.003236 276.37912 287.77191
299.0 0.003344 276.51590 287.87180
291.0 0.003436 276.65305 287.97427
291.0 0.003436 276.79065 288.07974
332.0 0.003012 276.92865 288.18808
303.0 0.003300 277.06702 288.29874
291.0 0.003436 277.20578 288.41125
281.0 0.00356 277.34497 288.52408
325.0 0.003077 277.48450 288.63483
327.0 0.003058 277.62448 288.74240
297.0 0.003367 277.76492 288.84521
313.0 0.003195 277.90573 288.94312
298.0 0.003356 278.04691 289.03754
309.0 0.003236 278.18857 289.13049
305.0 0.003279 278.33054 289.22400
305.0 0.003279 278.47296 289.31961
319.0 0.003135 278.61581 289.41806
325.0 0.003077 278.75900 289.51990
289.0 0.003460 278.90253 289.62521
324.0 0.003086 279.04657 289.73279
330.0 0.003030 279.19104 289.84470
322.0 0.003106 279.33585 289.95932
310.0 0.003226 279.48111 290.07587
308.0 0.003247 279.62674 290.19339
287.0 0.003484 279.77283 290.31079
301.0 0.003322 279.91931 290.42706
281.0 0.00356 280.06613 290.54166
308.0 0.003247 280.21341 290.65491
305.0 0.003279 280.36102 290.76740
338.0 0.002959 280.50916 290.88034
297.0 0.003367 280.65759 290.99445
329.0 0.003040 280.80640 291.11014
308.0 0.003247 280.95569 291.22787
297.0 0.003367 281.10538 291.34766
337.0 0.002967 281.25546 291.45880
308.0 0.003247 281.40594 291.58282
315.0 0.003175 281.55685 291.70871
299.0 0.003344 281.70816 291.83633
284.0 0.00352 281.85983 291.96561
289.0 0.003460 282.01196 292.09659
321.0 0.003115 282.16446 292.22913
325.0 0.003077 282.31738 292.36334
297.0 0.003367 282.47058 292.49902
315.0 0.003175 282.62430 292.63644
315.0 0.003175 282.77847 292.77563
309.0 0.003236 282.93295 292.91666
299.0 0.003344 283.08792 293.05957
275.0 0.00364 283.24323 293.20459
301.0 0.003322 283.39899 293.35184
326.0 0.003067 283.55515 293.50171
307.0 0.003257 283.71167 293.65445
310.0 0.003226 283.86862 293.81046
276.0 0.00362 284.02594 293.97015
286.0 0.003497 284.18375 294.13425
314.0 0.003185 284.34180 294.30319
289.0 0.003460 284.50040 294.47781
316.0 0.003165 284.65930 294.65887
323.0 0.003096 284.81870 294.84686
300.0 0.003333 284.97849 295.04208
300.0 0.003333 285.13864 295.24368
291.0 0.003436 285.29922 295.44986
309.0 0.003236 285.46021 295.65613
330.0 0.003030 285.62161 295.85620
341.0 0.002933 285.78342 296.04218
280.0 0.00357 285.94559 296.20758
335.0 0.002985 286.10815 296.34998
323.0 0.003096 286.27112 296.47263
317.0 0.003155 286.43454 296.58289
313.0 0.003195 286.59830 296.68848
333.0 0.003003 286.76254 296.79620
311.0 0.003215 286.92719 296.91037
326.0 0.003067 287.09216 297.03308
337.0 0.002967 287.25760 297.16537
308.0 0.003247 287.42340 297.30713
334.0 0.002994 287.58966 297.45792
334.0 0.002994 287.75632 297.61649
321.0 0.003115 287.92331 297.78088
311.0 0.003215 288.09067 297.94833
306.0 0.003268 288.25854 298.11478
304.0 0.003289 288.42682 298.27597
294.0 0.003401 288.59540 298.42813
316.0 0.003165 288.76450 298.57056
309.0 0.003236 288.93390 298.70456
327.0 0.003058 289.10379 298.83362
336.0 0.002976 289.27411 298.96136
322.0 0.003106 289.44473 299.09052
317.0 0.003155 289.61581 299.22290
305.0 0.003279 289.78729 299.35907
321.0 0.003115 289.95911 299.49921
328.0 0.003049 290.13138 299.64316
296.0 0.003378 290.30408 299.79059
318.0 0.003145 290.47720 299.94107
328.0 0.003049 290.65067 300.09412
361.0 0.002770 290.82455 300.24948
335.0 0.002985 290.99884 300.40677
312.0 0.003205 291.17358 300.56583
315.0 0.003175 291.34869 300.72647
314.0 0.003185 291.52417 300.88828
308.0 0.003247 291.70013 301.05130
341.0 0.002933 291.87640 301.21542
329.0 0.003040 292.05316 301.38046
310.0 0.003226 292.23019 301.54626
289.0 0.003460 292.40775 301.71304
341.0 0.002933 292.58572 301.88055
328.0 0.003049 292.76401 302.04874
355.0 0.002817 292.94275 302.21753
341.0 0.002933 293.12186 302.38611
348.0 0.002874 293.30145 302.55923
308.0 0.003247 293.48141 302.72998
321.0 0.003115 293.66174 302.90128
339.0 0.002950 293.84256 303.07321
338.0 0.002959 294.02359 303.24551
330.0 0.003030 294.20517 303.41858
325.0 0.003077 294.38712 303.59192
339.0 0.002950 294.56952 303.76584
304.0 0.003289 294.75226 303.94012
361.0 0.002770 294.93549 304.11450
304.0 0.003289 295.11908 304.28903
296.0 0.003378 295.30301 304.46344
335.0 0.002985 295.48746 304.63785
329.0 0.003040 295.67218 304.81226
332.0 0.003012 295.85742 304.98688
343.0 0.002915 296.04306 305.16132
346.0 0.002890 296.22900 305.33646
295.0 0.003390 296.41541 305.51355
320.0 0.003125 296.60217 305.68958
321.0 0.003115 296.78943 305.86603
322.0 0.003106 296.97702 306.04288
347.0 0.002882 297.16504 306.22018
305.0 0.003279 297.35352 306.39780
328.0 0.003049 297.54227 306.57581
349.0 0.002865 297.73154 306.75400
338.0 0.002959 297.92114 306.93237
324.0 0.003086 298.11121 307.11099
328.0 0.003049 298.30154 307.28955
340.0 0.002941 298.49243 307.46823
346.0 0.002890 298.68365 307.64700
342.0 0.002924 298.87534 307.82590
314.0 0.003185 299.06741 308.00497
341.0 0.002933 299.25986 308.18423
310.0 0.003226 299.45276 308.36386
314.0 0.003185 299.64597 308.54355
321.0 0.003115 299.83969 308.72366
330.0 0.003030 300.03375 308.90396
310.0 0.003226 300.22821 309.08441
335.0 0.002985 300.42313 309.26526
335.0 0.002985 300.61838 309.44196
305.0 0.003279 300.81403 309.62317
342.0 0.002924 301.01007 309.80463
355.0 0.002817 301.20660 309.98639
342.0 0.002924 301.40353 310.16943
328.0 0.003049 301.60080 310.35153
355.0 0.002817 301.79855 310.53391
353.0 0.002833 301.99664 310.71628
355.0 0.002817 302.19519 310.89899
305.0 0.003279 302.39413 311.08179
367.0 0.002725 302.59338 311.26483
324.0 0.003086 302.79309 311.44794
324.0 0.003086 302.99319 311.63135
358.0 0.002793 303.19376 311.81491
345.0 0.002899 303.39465 311.99863
340.0 0.002941 303.59604 312.18256
350.0 0.002857 303.79779 312.36459
327.0 0.003058 303.99991 312.54889
335.0 0.002985 304.20248 312.73343
335.0 0.002985 304.40540 312.91812
327.0 0.003058 304.60880 313.10370
354.0 0.002825 304.81256 313.28882
341.0 0.002933 305.01669 313.47415
330.0 0.003030 305.22131 313.65982
322.0 0.003106 305.42615 313.84552
351.0 0.002849 305.63159 314.03162
349.0 0.002865 305.83731 314.21790
343.0 0.002915 306.04355 314.40445
343.0 0.002915 306.25006 314.59131
364.0 0.002747 306.45712 314.77859
328.0 0.003049 306.66452 314.96613
350.0 0.002857 306.87228 315.15390
342.0 0.002924 307.08054 315.34222
323.0 0.003096 307.28909 315.53082
354.0 0.002825 307.49811 315.71997
305.0 0.003279 307.70740 315.90955
344.0 0.002907 307.91727 316.09979
325.0 0.003077 308.12750 316.29062
363.0 0.002755 308.33810 316.48224
361.0 0.002770 308.54916 316.67468
350.0 0.002857 308.76056 316.86804
335.0 0.002985 308.97241 317.06265
351.0 0.002849 309.18469 317.25851
369.0 0.002710 309.39731 317.45578
330.0 0.003030 309.61038 317.65500
363.0 0.002755 309.82376 317.85620
324.0 0.003086 310.03763 318.06006
350.0 0.002857 310.25177 318.26672
336.0 0.002976 310.46646 318.47711
328.0 0.003049 310.68152 318.69153
359.0 0.002786 310.89700 318.91061
339.0 0.002950 311.11292 319.13498
358.0 0.002793 311.32913 319.36469
362.0 0.002762 311.54584 319.59982
354.0 0.002825 311.76291 319.83893
346.0 0.002890 311.98041 320.07990
363.0 0.002755 312.19833 320.31808
339.0 0.002950 312.41660 320.54767
342.0 0.002924 312.63525 320.76260
356.0 0.002809 312.85428 320.95859
351.0 0.002849 313.07379 321.13556
358.0 0.002793 313.29367 321.29718
338.0 0.002959 313.51401 321.44971
349.0 0.002865 313.73477 321.59955
364.0 0.002747 313.95584 321.75153
318.0 0.003145 314.17740 321.90906
303.0 0.003300 314.39926 322.07358
349.0 0.002865 314.62164 322.24597
367.0 0.002725 314.84442 322.42615
344.0 0.002907 315.06750 322.61383
344.0 0.002907 315.29099 322.80814
335.0 0.002985 315.51486 323.00781
331.0 0.003021 315.73926 323.21112
345.0 0.002899 315.96396 323.41495
343.0 0.002915 316.18915 323.61603
380.0 0.002632 316.41473 323.81125
356.0 0.002809 316.64066 323.99899
364.0 0.002747 316.86707 324.17975
366.0 . . .
_pd_meas_number_of_points        4701
_pd_proc_number_of_points        4701

_reflns_number_total             150
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              3
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.009
_reflns_d_resolution_low         5.454
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Heat-sensitive, Oxygen-sensitive, Pyrophoric'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NA2TEC2-I4MMM_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1400570'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_pd_block_id                     
2015-05-07T08:12|NA2TEC2-I4MMM_phase1|James_A._Kaduk||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2015-05-07T08:12|NA2TEC2-I4MMM_H_01|James_A._Kaduk|D2

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'Na2 Te C2?'
_cell_length_a                   5.8727(7)
_cell_length_b                   5.8727
_cell_length_c                   5.874(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     202.60(14)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
5 -x,+y,+z
6 -y,-x,+z
7 +x,-y,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
-5 +x,-y,-z
-6 +y,+x,-z
-7 -x,+y,-z
-8 -y,-x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
105 -x+1/2,+y+1/2,+z+1/2
106 -y+1/2,-x+1/2,+z+1/2
107 +x+1/2,-y+1/2,+z+1/2
108 +y+1/2,+x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/2,+x+1/2,-z+1/2
-107 -x+1/2,+y+1/2,-z+1/2
-108 -y+1/2,-x+1/2,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Na Na1 0.0 0.5 0.25 1.0 Uiso 0.05 4
Te Te2 0.0 0.0 0.5 1.0 Uiso 0.518(14) 2
C C3 0.0 0.0 0.89724 1.0 Uiso 0.03 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Te 2.0
C 4.0
Na 4.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C2 Na2 Te'
_chemical_formula_weight         197.60
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na1 4.1526(5) . 2_555 N
Na1 Na1 4.1526(5) . 2_565 N
Na1 Na1 4.1526(5) . 2_655 N
Na1 Na1 4.1526(5) . 2_665 N
Na1 Na1 2.9372(21) . -1_565 N
Na1 Na1 2.9372(21) . -1_566 N
Na1 Te2 3.2831(6) . 1_555 N
Na1 Te2 3.2831(6) . 1_565 N
Na1 Te2 3.2831(6) . 101_454 N
Na1 Te2 3.2831(6) . 101_554 N
Na1 C3 3.0611(4) . -1_556 N
Na1 C3 3.0611(4) . -1_566 N
Na1 C3 3.0611(4) . 101_454 N
Na1 C3 3.0611(4) . 101_554 N
Te2 Na1 3.2831(6) . 1_545 N
Te2 Na1 3.2831(6) . 1_555 N
Te2 Na1 3.2831(6) . 2_555 N
Te2 Na1 3.2831(6) . 2_655 N
Te2 Na1 3.2831(6) . -1_556 N
Te2 Na1 3.2831(6) . -1_566 N
Te2 Na1 3.2831(6) . -2_456 N
Te2 Na1 3.2831(6) . -2_556 N
Te2 C3 2.3335(17) . 1_555 N
Te2 C3 2.3335(17) . -1_556 N
C3 Na1 3.0611(4) . -1_556 N
C3 Na1 3.0611(4) . -1_566 N
C3 Na1 3.0611(4) . -2_456 N
C3 Na1 3.0611(4) . -2_556 N
C3 Te2 2.3335(17) . 1_555 N
C3 C3 1.2073(9) . -1_557 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na1 Na1 Na1 180.0 -1_565 . -1_566 N
Na1 Na1 Te2 116.572(16) -1_565 . 1_555 N
Na1 Na1 Te2 116.572(16) -1_565 . 1_565 N
Na1 Na1 Te2 63.428(16) -1_565 . 101_454 N
Na1 Na1 Te2 63.428(16) -1_565 . 101_554 N
Na1 Na1 Te2 63.428(16) -1_566 . 1_555 N
Na1 Na1 Te2 63.428(16) -1_566 . 1_565 N
Na1 Na1 Te2 116.572(16) -1_566 . 101_454 N
Na1 Na1 Te2 116.572(16) -1_566 . 101_554 N
Te2 Na1 Te2 126.857(33) 1_555 . 1_565 N
Te2 Na1 Te2 101.542(14) 1_555 . 101_454 N
Te2 Na1 Te2 101.542(14) 1_555 . 101_554 N
Te2 Na1 Te2 101.542(14) 1_565 . 101_454 N
Te2 Na1 Te2 101.542(14) 1_565 . 101_554 N
Te2 Na1 Te2 126.857(33) 101_454 . 101_554 N
Na1 Te2 Na1 126.857(33) 1_545 . 1_555 N
Na1 Te2 Na1 78.458(14) 1_545 . 2_555 N
Na1 Te2 Na1 78.458(14) 1_545 . 2_655 N
Na1 Te2 Na1 53.143(33) 1_545 . -1_556 N
Na1 Te2 Na1 180.0 1_545 . -1_566 N
Na1 Te2 Na1 101.542(14) 1_545 . -2_456 N
Na1 Te2 Na1 101.542(14) 1_545 . -2_556 N
Na1 Te2 C3 116.572(16) 1_545 . 1_555 N
Na1 Te2 C3 63.428(16) 1_545 . -1_556 N
Na1 Te2 Na1 78.458(14) 1_555 . 2_555 N
Na1 Te2 Na1 78.458(14) 1_555 . 2_655 N
Na1 Te2 Na1 180.0 1_555 . -1_556 N
Na1 Te2 Na1 53.143(33) 1_555 . -1_566 N
Na1 Te2 Na1 101.542(14) 1_555 . -2_456 N
Na1 Te2 Na1 101.542(14) 1_555 . -2_556 N
Na1 Te2 C3 116.572(16) 1_555 . 1_555 N
Na1 Te2 C3 63.428(16) 1_555 . -1_556 N
Na1 Te2 Na1 126.857(33) 2_555 . 2_655 N
Na1 Te2 Na1 101.542(14) 2_555 . -1_556 N
Na1 Te2 Na1 101.542(14) 2_555 . -1_566 N
Na1 Te2 Na1 53.143(33) 2_555 . -2_456 N
Na1 Te2 Na1 180.0 2_555 . -2_556 N
Na1 Te2 C3 116.572(16) 2_555 . 1_555 N
Na1 Te2 C3 63.428(16) 2_555 . -1_556 N
Na1 Te2 Na1 101.542(14) 2_655 . -1_556 N
Na1 Te2 Na1 101.542(14) 2_655 . -1_566 N
Na1 Te2 Na1 180.0 2_655 . -2_456 N
Na1 Te2 Na1 53.143(33) 2_655 . -2_556 N
Na1 Te2 C3 116.572(16) 2_655 . 1_555 N
Na1 Te2 C3 63.428(16) 2_655 . -1_556 N
Na1 Te2 Na1 126.857(33) -1_556 . -1_566 N
Na1 Te2 Na1 78.458(14) -1_556 . -2_456 N
Na1 Te2 Na1 78.458(14) -1_556 . -2_556 N
Na1 Te2 C3 63.428(16) -1_556 . 1_555 N
Na1 Te2 C3 116.572(16) -1_556 . -1_556 N
Na1 Te2 Na1 78.458(14) -1_566 . -2_456 N
Na1 Te2 Na1 78.458(14) -1_566 . -2_556 N
Na1 Te2 C3 63.428(16) -1_566 . 1_555 N
Na1 Te2 C3 116.572(16) -1_566 . -1_556 N
Na1 Te2 Na1 126.857(33) -2_456 . -2_556 N
Na1 Te2 C3 63.428(16) -2_456 . 1_555 N
Na1 Te2 C3 116.572(16) -2_456 . -1_556 N
Na1 Te2 C3 63.428(16) -2_556 . 1_555 N
Na1 Te2 C3 116.572(16) -2_556 . -1_556 N
C3 Te2 C3 180.0 1_555 . -1_556 N
Te2 C3 C3 180.0 1_555 . -1_557 N
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NA2TEC2-I4MMM_phase_2
_database_code_depnum_ccdc_archive 'CCDC 1400571'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_pd_block_id                     
2015-05-07T08:12|NA2TEC2-I4MMM_phase2|James_A._Kaduk||

# Histograms for phase 2
loop_
_pd_block_diffractogram_id
2015-05-07T08:12|NA2TEC2-I4MMM_H_01|James_A._Kaduk|D2

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'Na2 C2'
_cell_length_a                   6.551(11)
_cell_length_b                   6.551
_cell_length_c                   12.771(25)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     548.0(26)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z+1/2
6 -y+1/4,-x+3/4,+z+3/4
7 +x+1/2,-y,+z
8 +y+1/4,+x+1/4,+z+1/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z+1/2
-6 +y+3/4,+x+1/4,-z+1/4
-7 -x+1/2,+y,-z
-8 -y+3/4,-x+3/4,-z+3/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z
106 -y+3/4,-x+1/4,+z+1/4
107 +x,-y+1/2,+z+1/2
108 +y+3/4,+x+3/4,+z+3/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z
-106 +y+1/4,+x+3/4,-z+3/4
-107 -x,+y+1/2,-z+1/2
-108 -y+1/4,-x+1/4,-z+1/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Na Na1 0.18997 0.0 0.25 1.0 Uiso 0.02 16
C C2 0.06279 0.31279 0.125 1.0 Uiso 0.005 16

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 16.0
Na 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C Na'
_chemical_formula_weight         35.00
_cell_formula_units_Z            16

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na1 3.241(6) . 2_545 N
Na1 Na1 3.241(6) . 4_554 N
Na1 Na1 3.275(6) . 7_455 N
Na1 Na1 3.275(6) . 7_555 N
Na1 Na1 4.114(7) . 103_545 N
Na1 Na1 4.114(7) . 103_555 N
Na1 Na1 3.368(6) . 105_545 N
Na1 Na1 3.368(6) . 105_555 N
Na1 C2 2.728(4) . 1_555 N
Na1 C2 2.6065(33) . 2_545 N
Na1 C2 2.5836(33) . -4_545 N
Na1 C2 2.728(4) . -5_555 N
Na1 C2 2.6065(33) . 103_555 N
Na1 C2 2.5836(33) . 106_555 N
C2 Na1 2.728(4) . 1_555 N
C2 Na1 2.6065(33) . 4_554 N
C2 Na1 2.5836(33) . 6_554 N
C2 Na1 2.728(4) . -6_455 N
C2 Na1 2.6065(33) . 103_555 N
C2 Na1 2.5836(33) . 105_555 N
C2 C2 1.1633(20) . 103_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na1 Na1 Na1 166.06(4) 2_545 . 4_554 N
Na1 Na1 Na1 96.969(18) 2_545 . 7_455 N
Na1 Na1 Na1 83.031(18) 2_545 . 7_555 N
Na1 Na1 Na1 81.587(21) 2_545 . 105_433 N
Na1 Na1 Na1 95.144(13) 2_545 . 105_443 N
Na1 Na1 C2 134.81(5) 2_545 . 1_555 N
Na1 Na1 C2 54.31(8) 2_545 . 2_545 N
Na1 Na1 C2 118.36(10) 2_545 . -4_555 N
Na1 Na1 C2 50.90(6) 2_545 . -5_455 N
Na1 Na1 C2 137.52(5) 2_545 . 103_353 N
Na1 Na1 C2 51.16(7) 2_545 . 106_443 N
Na1 Na1 Na1 96.969(18) 4_554 . 7_455 N
Na1 Na1 Na1 83.031(18) 4_554 . 7_555 N
Na1 Na1 Na1 95.144(13) 4_554 . 105_433 N
Na1 Na1 Na1 81.587(21) 4_554 . 105_443 N
Na1 Na1 C2 50.90(6) 4_554 . 1_555 N
Na1 Na1 C2 137.52(5) 4_554 . 2_545 N
Na1 Na1 C2 51.16(7) 4_554 . -4_555 N
Na1 Na1 C2 134.81(5) 4_554 . -5_455 N
Na1 Na1 C2 54.31(8) 4_554 . 103_353 N
Na1 Na1 C2 118.36(10) 4_554 . 106_443 N
Na1 Na1 Na1 180.0 7_455 . 7_555 N
Na1 Na1 Na1 103.5022 7_455 . 105_433 N
Na1 Na1 Na1 103.5022 7_455 . 105_443 N
Na1 Na1 C2 72.217(16) 7_455 . 1_555 N
Na1 Na1 C2 50.56(5) 7_455 . 2_545 N
Na1 Na1 C2 128.82(5) 7_455 . -4_555 N
Na1 Na1 C2 72.217(16) 7_455 . -5_455 N
Na1 Na1 C2 50.56(5) 7_455 . 103_353 N
Na1 Na1 C2 128.82(5) 7_455 . 106_443 N
Na1 Na1 Na1 76.4978 7_555 . 105_433 N
Na1 Na1 Na1 76.4978 7_555 . 105_443 N
Na1 Na1 C2 107.783(16) 7_555 . 1_555 N
Na1 Na1 C2 129.44(5) 7_555 . 2_545 N
Na1 Na1 C2 51.18(5) 7_555 . -4_555 N
Na1 Na1 C2 107.783(16) 7_555 . -5_455 N
Na1 Na1 C2 129.44(5) 7_555 . 103_353 N
Na1 Na1 C2 51.18(5) 7_555 . 106_443 N
Na1 Na1 Na1 152.9955 105_433 . 105_443 N
Na1 Na1 C2 143.29(7) 105_443 . 1_555 N
Na1 Na1 C2 71.991(18) 105_443 . 2_545 N
Na1 Na1 C2 52.56(4) 105_443 . -4_555 N
Na1 Na1 C2 48.77(4) 105_443 . -5_455 N
Na1 Na1 C2 127.29(4) 105_443 . 103_353 N
Na1 Na1 C2 108.371(19) 105_443 . 106_443 N
Na1 Na1 C2 48.77(4) 105_453 . 1_555 N
Na1 Na1 C2 127.29(4) 105_453 . 2_545 N
Na1 Na1 C2 108.371(19) 105_453 . -4_555 N
Na1 Na1 C2 143.29(7) 105_453 . -5_455 N
Na1 Na1 C2 71.991(18) 105_453 . 103_353 N
Na1 Na1 C2 52.56(4) 105_453 . 106_443 N
C2 Na1 C2 121.19(6) 1_555 . 2_545 N
C2 Na1 C2 100.74(13) 1_555 . -4_555 N
C2 Na1 C2 144.434(33) 1_555 . -5_455 N
C2 Na1 C2 25.061(23) 1_555 . 103_353 N
C2 Na1 C2 101.33(9) 1_555 . 106_443 N
C2 Na1 C2 123.59(6) 2_545 . -4_555 N
C2 Na1 C2 25.061(23) 2_545 . -5_455 N
C2 Na1 C2 101.12(9) 2_545 . 103_353 N
C2 Na1 C2 104.07(14) 2_545 . 106_443 N
C2 Na1 C2 101.33(9) -4_555 . -5_455 N
C2 Na1 C2 104.07(14) -4_555 . 103_353 N
C2 Na1 C2 102.36(9) -4_555 . 106_443 N
C2 Na1 C2 121.19(6) -5_455 . 103_353 N
C2 Na1 C2 100.74(13) -5_455 . 106_443 N
C2 Na1 C2 123.59(6) 103_353 . 106_443 N
Na1 C2 Na1 74.79(14) 1_555 . 4_554 N
Na1 C2 Na1 133.43(5) 1_555 . 6_554 N
Na1 C2 Na1 143.256(34) 1_555 . -6_455 N
Na1 C2 Na1 100.89(13) 1_555 . 103_343 N
Na1 C2 Na1 78.67(9) 1_555 . 105_443 N
Na1 C2 C2 71.628(17) 1_555 . 103_353 N
Na1 C2 Na1 78.26(9) 4_554 . 6_554 N
Na1 C2 Na1 100.89(13) 4_554 . -6_455 N
Na1 C2 Na1 166.621(13) 4_554 . 103_343 N
Na1 C2 Na1 112.64(8) 4_554 . 105_443 N
Na1 C2 C2 83.311(7) 4_554 . 103_353 N
Na1 C2 Na1 78.67(9) 6_554 . -6_455 N
Na1 C2 Na1 112.64(8) 6_554 . 103_343 N
Na1 C2 Na1 77.68(14) 6_554 . 105_443 N
Na1 C2 C2 141.16(7) 6_554 . 103_353 N
Na1 C2 Na1 74.79(14) -6_455 . 103_343 N
Na1 C2 Na1 133.43(5) -6_455 . 105_443 N
Na1 C2 C2 71.628(17) -6_465 . 103_353 N
Na1 C2 Na1 78.26(9) 103_343 . 105_443 N
Na1 C2 C2 83.311(7) 103_353 . 103_353 N
Na1 C2 C2 141.16(7) 105_453 . 103_353 N
