#------------------------------------------------------------------------------
#$Date: 2015-11-29 04:41:33 +0200 (Sun, 29 Nov 2015) $
#$Revision: 170610 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300558
loop_
_publ_author_name
'Lord, Oliver T.'
'Thomson, Andrew R.'
'Wann, Elizabeth T. H.'
'Wood, Ian G.'
'Dobson, David P.'
'Vocadlo, Lidunka'
_publ_section_title
;
 The equation of state of the Pmmn phase of NiSi
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1914
_journal_page_last               1920
_journal_paper_doi               10.1107/S1600576715020087
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'Ni Si'
_chemical_formula_weight         86.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2015-08-07T11:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-08-07T11:22  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1731(5)
_cell_length_b                   3.3381(5)
_cell_length_c                   5.6049(7)
_cell_volume                     96.79(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.3738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01757
_pd_meas_2theta_range_max        35.93125
_pd_meas_2theta_range_min        0.00878
_pd_meas_number_of_points        2046
_pd_phase_name
'from /Users/oliverlord/Documents/Work/Current Projects/in the Ni-S'
_pd_proc_2theta_range_inc        0.01757
_pd_proc_2theta_range_max        35.93125
_pd_proc_2theta_range_min        0.00878
_pd_proc_info_datetime           2015-08-07T11:22:50
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2909.61     2:    720.427     3:    134.201     4:   -179.301    
      5:    135.992     6:   -79.0348     7:    14.4127     8:   -8.63612    
      9:    6.82976    10:    5.45478    11:    8.51763    12:   -3.02808    
     13:   -9.12805    14:   0.624466    
;
_pd_proc_ls_peak_cutoff          0.00500
_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.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0065
_pd_proc_ls_prof_wR_expected     0.0184
_pd_proc_ls_prof_wR_factor       0.0112
_pd_proc_number_of_points        2046
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor
;
;
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.847
_reflns_d_resolution_low         3.801
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             96
_cod_data_source_file            kc5022sup1.cif
_cod_data_source_block           OTL110213ESRF53__001_publ
_cod_original_cell_volume        96.788(9)
_cod_database_code               2300558
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
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
Ni Ni1 0.00779 0.25 0.18752 1.0 Uiso 0.015 4
Si Si1 0.32128 0.75 0.0825 1.0 Uiso 0.015 4
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
Ni 4.0 0.000 0.000 12.8376 3.87850 7.29200 0.25650 4.44380 12.1763 2.38000
66.3421 1.03410 International_Tables_Vol_C
Si 4.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
89.0 0.0 -12287.73633 .
84.0 0.0 -11840.66309 .
83.0 0.0 -11404.14355 .
85.0 0.0 -10977.97266 .
85.0 0.0 -10561.95605 .
83.0 0.0 -10155.88770 .
84.0 0.0 -9759.58008 .
84.0 0.0 -9372.83594 .
85.0 0.0 -8995.46875 .
85.0 0.0 -8627.28906 .
83.0 0.0 -8268.12598 .
83.0 0.0 -7917.78955 .
83.0 0.0 -7576.10791 .
84.0 0.0 -7242.90576 .
83.0 0.0 -6918.01221 .
83.0 0.0 -6601.25879 .
84.0 0.0 -6292.48730 .
84.0 0.0 -5991.53076 .
84.0 0.0 -5698.22314 .
85.0 0.0 -5412.41748 .
84.0 0.0 -5133.96289 .
84.0 0.0 -4862.70020 .
84.0 0.0 -4598.48389 .
84.0 0.0 -4341.16406 .
83.0 0.0 -4090.60107 .
85.0 0.0 -3846.65186 .
85.0 0.0 -3609.18042 .
85.0 0.0 -3378.04883 .
85.0 0.0 -3153.12061 .
86.0 0.0 -2934.26685 .
86.0 0.0 -2721.35962 .
86.0 0.0 -2514.26953 .
86.0 0.0 -2312.87061 .
87.0 0.0 -2117.04321 .
87.0 0.0 -1926.66479 .
88.0 0.0 -1741.62012 .
89.0 0.0 -1561.78809 .
89.0 0.0 -1387.06006 .
90.0 0.0 -1217.31665 .
90.0 0.0 -1052.45703 .
91.0 0.0 -892.36505 .
91.0 0.0 -736.94135 .
92.0 0.0 -586.07520 .
93.0 0.0 -439.67004 .
93.0 0.0 -297.62042 .
95.0 0.0 -159.83284 .
95.0 0.0 -26.20905 .
96.0 0.0 103.35034 .
97.0 0.0 228.93550 .
98.0 0.0 350.63321 .
99.0 0.0 468.54123 .
101.0 0.0 582.74194 .
103.0 0.0 693.32666 .
105.0 0.0 800.37463 .
108.0 0.0 903.97314 .
111.0 0.0 1004.20148 .
115.0 0.0 1101.14038 .
119.0 0.0 1194.87256 .
124.0 0.0 1285.46826 .
132.0 0.0 1373.00708 .
144.0 0.0 1457.55981 .
164.0 0.0 1539.20593 .
192.0 0.0 1618.00952 .
226.0 0.0 1694.04382 .
269.0 0.0 1767.37671 .
321.0 0.0 1838.07727 .
380.0 0.0 1906.20679 .
437.0 0.0 1971.83362 .
499.0 0.0 2035.02051 .
566.0 0.0 2095.82861 .
645.0 0.0 2154.31836 .
719.0 0.0 2210.55200 .
803.0 0.0 2264.58398 .
900.0 0.0 2316.47461 .
1020.0 0.0 2366.27734 .
1133.0 0.0 2414.05005 .
1247.0 0.0 2459.84253 .
1356.0 0.0 2503.71069 .
1457.0 0.0 2545.70605 .
1556.0 0.0 2585.87671 .
1645.0 0.0 2624.27344 .
1734.0 0.0 2660.94507 .
1820.0 0.0 2695.93848 .
1907.0 0.0 2729.30054 .
1979.0 0.0 2761.07593 .
2053.0 0.0 2791.31030 .
2124.0 0.0 2820.04541 .
2193.0 0.0 2847.32373 .
2258.0 0.0 2873.18970 .
2317.0 0.0 2897.68164 .
2375.0 0.0 2920.84033 .
2432.0 0.0 2942.70337 .
2490.0 0.0 2963.31055 .
2536.0 0.0 2982.69946 .
2577.0 0.0 3000.90381 .
2623.0 0.0 3017.96240 .
2665.0 0.0 3033.90796 .
2703.0 0.0 3048.77661 .
2738.0 0.0 3062.59985 .
2769.0 0.0 3075.41089 .
2802.0 0.0 3087.24170 .
2831.0 0.0 3098.12329 .
2857.0 0.0 3108.08618 .
2883.0 0.0 3117.15967 .
2911.0 0.0 3125.37354 .
2934.0 0.0 3132.75464 .
2955.0 0.0 3139.33154 .
2974.0 0.0 3145.13184 .
2993.0 0.0 3150.18140 .
3009.0 0.0 3154.50513 .
3020.0 0.0 3158.12939 .
3032.0 0.0 3161.07837 .
3043.0 0.0 3163.37549 .
3053.0 0.0 3165.04443 .
3060.0 0.0 3166.10815 .
3067.0 0.0 3166.58887 .
3070.0 0.0 3166.50757 .
3071.0 0.0 3165.88550 .
3074.0 0.0 3164.74390 .
3080.0 0.0 3163.10278 .
3082.0 0.0 3160.98120 .
3089.0 0.0 3158.39868 .
3090.0 0.0 3155.37402 .
3091.0 0.0 3151.92432 .
3090.0 0.0 3148.06836 .
3092.0 0.0 3143.82202 .
3091.0 0.0 3139.20337 .
3089.0 0.0 3134.22754 .
3089.0 0.0 3128.91187 .
3085.0 0.0 3123.26929 .
3083.0 0.0 3117.31787 .
3080.0 0.0 3111.06934 .
3075.0 0.0 3104.54077 .
3070.0 0.0 3097.74292 .
3066.0 0.0 3090.69116 .
3062.0 0.0 3083.39893 .
3052.0 0.0 3075.87720 .
3045.0 0.0 3068.13892 .
3039.0 0.0 3060.19678 .
3034.0 0.0 3052.06152 .
3029.0 0.0 3043.74438 .
3020.0 0.0 3035.25757 .
3012.0 0.0 3026.61060 .
3005.0 0.0 3017.81396 .
2994.0 0.0 3008.87769 .
2987.0 0.0 2999.81152 .
2978.0 0.0 2990.62500 .
2968.0 0.0 2981.32666 .
2959.0 0.0 2971.92603 .
2950.0 0.0 2962.43140 .
2944.0 0.0 2952.85132 .
2938.0 0.0 2943.19287 .
2929.0 0.0 2933.46509 .
2922.0 0.0 2923.67456 .
2912.0 0.0 2913.82837 .
2903.0 0.0 2903.93335 .
2892.0 0.0 2893.99829 .
2881.0 0.0 2884.02832 .
2872.0 0.0 2874.02905 .
2860.0 0.0 2864.00781 .
2849.0 0.0 2853.96924 .
2841.0 0.0 2843.92017 .
2834.0 0.0 2833.86523 .
2823.0 0.0 2823.81030 .
2813.0 0.0 2813.76025 .
2802.0 0.0 2803.71997 .
2793.0 0.0 2793.69360 .
2785.0 0.0 2783.68726 .
2774.0 0.0 2773.70386 .
2764.0 0.0 2763.74707 .
2755.0 0.0 2753.82202 .
2747.0 0.000364 2743.93213 2743.93213
2736.0 0.000365 2734.08179 2734.08179
2728.0 0.000367 2724.27295 2724.27295
2720.0 0.000368 2714.51074 2714.51074
2709.0 0.000369 2704.79712 2704.79712
2695.0 0.000371 2695.13599 2695.13599
2686.0 0.000372 2685.52930 2685.52930
2678.0 0.000373 2675.98096 2675.98096
2669.0 0.000375 2666.49268 2666.49268
2659.0 0.000376 2657.06763 2657.06763
2649.0 0.000378 2647.70752 2647.70752
2642.0 0.000379 2638.41553 2638.41553
2633.0 0.000380 2629.19360 2629.19360
2625.0 0.000381 2620.04346 2620.04346
2615.0 0.000382 2610.96704 2610.96704
2606.0 0.000384 2601.96631 2601.96631
2598.0 0.000385 2593.04321 2593.04321
2589.0 0.000386 2584.19897 2584.19897
2581.0 0.000387 2575.43506 2575.43506
2572.0 0.000389 2566.75342 2566.75342
2562.0 0.000390 2558.15527 2558.15527
2558.0 0.000391 2549.64160 2549.64160
2551.0 0.000392 2541.21338 2541.21338
2543.0 0.000393 2532.87256 2532.87256
2535.0 0.000394 2524.61865 2524.61865
2528.0 0.000396 2516.45312 2516.45312
2520.0 0.000397 2508.37793 2508.37793
2511.0 0.000398 2500.39258 2500.39258
2502.0 0.000400 2492.49829 2492.49829
2494.0 0.000401 2484.69507 2484.69507
2484.0 0.000403 2476.98462 2476.98462
2476.0 0.000404 2469.36548 2469.36548
2470.0 0.000405 2461.84033 2461.84033
2462.0 0.000406 2454.40771 2454.40771
2454.0 0.000407 2447.06885 2447.06885
2446.0 0.000409 2439.82373 2439.82373
2439.0 0.000410 2432.67236 2432.67236
2432.0 0.000411 2425.61548 2425.61548
2423.0 0.000413 2418.65210 2418.65210
2416.0 0.000414 2411.78369 2411.78369
2411.0 0.000415 2405.00830 2405.00830
2407.0 0.000415 2398.32764 2398.32764
2401.0 0.000416 2391.74023 2391.74023
2395.0 0.000418 2385.24634 2385.24634
2387.0 0.000419 2378.84668 2378.84668
2381.0 0.000420 2372.54004 2372.54004
2376.0 0.000421 2366.32593 2366.32593
2371.0 0.000422 2360.20508 2360.20508
2365.0 0.000423 2354.17578 2354.17578
2358.0 0.000424 2348.23926 2348.23926
2351.0 0.000425 2342.39331 2342.39331
2344.0 0.000427 2336.63818 2336.63818
2335.0 0.000428 2330.97437 2330.97437
2330.0 0.000429 2325.40039 2325.40039
2325.0 0.000430 2319.91553 2319.91553
2320.0 0.000431 2314.52002 2314.52002
2315.0 0.000432 2309.21289 2309.21289
2310.0 0.000433 2303.99268 2303.99268
2306.0 0.000434 2298.86060 2298.86060
2302.0 0.000434 2293.81421 2293.81421
2296.0 0.000436 2288.85425 2288.85425
2291.0 0.000436 2283.97900 2283.97900
2284.0 0.000438 2279.18823 2279.18823
2278.0 0.000439 2274.48047 2274.48047
2275.0 0.000440 2269.85669 2269.85669
2272.0 0.000440 2265.31445 2265.31445
2266.0 0.000441 2260.85400 2260.85400
2260.0 0.000442 2256.47461 2256.47461
2257.0 0.000443 2252.17432 2252.17432
2254.0 0.000444 2247.95361 2247.95361
2250.0 0.000444 2243.81104 2243.81104
2245.0 0.000445 2239.74609 2239.74609
2240.0 0.000446 2235.75781 2235.75781
2236.0 0.000447 2231.84521 2231.84521
2232.0 0.000448 2228.00781 2228.00781
2229.0 0.000449 2224.24463 2224.24463
2227.0 0.000449 2220.55493 2220.55493
2222.0 0.000450 2216.93750 2216.93750
2215.0 0.000451 2213.39185 2213.39185
2209.0 0.000453 2209.91772 2209.91772
2208.0 0.000453 2206.51270 2206.51270
2203.0 0.000454 2203.17700 2203.17700
2200.0 0.000455 2199.90942 2199.90942
2196.0 0.000455 2196.70923 2196.70923
2193.0 0.000456 2193.57617 2193.57617
2190.0 0.000457 2190.50806 2190.50806
2188.0 0.000457 2187.50513 2187.50513
2184.0 0.000458 2184.56689 2184.56689
2183.0 0.000458 2181.69092 2181.69092
2181.0 0.000459 2178.87769 2178.87769
2177.0 0.000459 2176.12573 2176.12573
2175.0 0.000460 2173.43457 2173.43457
2172.0 0.000460 2170.80273 2170.80273
2168.0 0.000461 2168.23071 2168.23071
2166.0 0.000462 2165.71606 2165.71606
2162.0 0.000463 2163.25928 2163.25928
2157.0 0.000464 2160.85864 2160.85864
2156.0 0.000464 2158.51367 2158.51367
2153.0 0.000464 2156.22412 2156.22412
2151.0 0.000465 2153.98755 2153.98755
2149.0 0.000465 2151.80493 2151.80493
2146.0 0.000466 2149.67505 2149.67505
2142.0 0.000467 2147.59692 2147.59692
2139.0 0.000468 2145.56934 2145.56934
2138.0 0.000468 2143.59155 2143.59155
2137.0 0.000468 2141.66431 2141.66431
2137.0 0.000468 2139.78491 2139.78491
2135.0 0.000468 2137.95410 2137.95410
2136.0 0.000468 2136.16992 2136.16992
2134.0 0.000469 2134.43237 2136.34644
2133.0 0.000469 2132.74072 2134.75244
2129.0 0.000470 2131.09424 2133.21118
2127.0 0.000470 2129.49194 2131.72266
2125.0 0.000471 2127.93311 2130.28711
2125.0 0.000471 2126.41748 2128.90527
2123.0 0.000471 2124.94385 2127.57690
2120.0 0.000472 2123.51270 2126.30420
2118.0 0.000472 2122.12183 2125.08618
2117.0 0.000472 2120.77124 2123.92529
2115.0 0.000473 2119.46069 2122.82300
2114.0 0.000473 2118.18896 2121.78076
2115.0 0.000473 2116.95605 2120.80176
2114.0 0.000473 2115.76099 2119.88794
2116.0 0.000473 2114.60303 2119.04346
2115.0 0.000473 2113.48169 2118.27222
2115.0 0.000473 2112.39648 2117.57983
2115.0 0.000473 2111.34668 2116.97290
2116.0 0.000473 2110.33203 2116.45996
2114.0 0.000473 2109.35181 2116.05078
2114.0 0.000473 2108.40527 2115.75830
2116.0 0.000473 2107.49268 2115.59937
2120.0 0.000472 2106.61279 2115.59326
2124.0 0.000471 2105.76440 2115.76611
2129.0 0.000470 2104.94849 2116.15259
2134.0 0.000469 2104.16382 2116.79712
2141.0 0.000467 2103.40967 2117.75781
2149.0 0.000465 2102.68677 2119.11694
2157.0 0.000464 2101.99316 2120.98657
2169.0 0.000461 2101.32910 2123.53589
2181.0 0.000459 2100.69458 2127.02979
2193.0 0.000456 2100.08838 2131.90137
2198.0 0.000455 2099.51025 2138.86670
2204.0 0.000454 2098.95972 2149.06128
2214.0 0.000452 2098.43701 2164.14404
2233.0 0.000448 2097.94092 2186.25635
2262.0 0.000442 2097.47070 2217.70630
2306.0 0.000434 2097.02808 2260.11035
2361.0 0.000424 2096.61084 2312.25391
2426.0 0.000412 2096.21851 2365.38354
2432.0 0.000411 2095.85205 2399.02319
2389.0 0.000419 2095.51001 2392.67261
2318.0 0.000431 2095.19312 2350.41113
2248.0 0.000445 2094.89966 2295.30933
2191.0 0.000456 2094.62939 2244.72681
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