Krutaite
      Milman V
      Acta Crystallographica B58 (2002) 437-447
      Klockmannite, CuSe: structure, properties and phase stability from ab initio
      modeling
      Locality: hypothetical structure calculated using DFT
      _database_code_amcsd 0009925

      CELL PARAMETERS:    6.1190   6.1190   6.1190   90.000   90.000   90.000
      SPACE GROUP: Pa3       
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    229.109
      Density (g/cm3):      6.420
      MAX. ABS. INTENSITY / VOLUME**2:      94.00917427    
      RIR:      4.768
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                29.19         69.21        3.0595    2   0   0         6
                32.73        100.00        2.7365    2   1   0        12
                35.95         91.24        2.4981    2   1   1        24
                41.75         27.97        2.1634    2   2   0        12
                44.42          3.02        2.0397    2   2   1        24
                49.40         76.19        1.8449    3   1   1        24
                51.75          8.12        1.7664    2   2   2         8
                54.03         42.15        1.6971    3   0   2        12
                56.25         44.12        1.6354    3   2   1        24
                56.25          8.72        1.6354    3   1   2        24
                60.52          5.06        1.5297    4   0   0         6
                62.59          2.02        1.4841    4   1   0        12
                62.59          1.93        1.4841    3   2   2        24
                64.62          2.16        1.4423    4   1   1        24
                66.62          3.18        1.4038    3   3   1        24
                68.59          1.37        1.3683    4   0   2        12
                68.59          1.37        1.3683    4   2   0        12
                70.53         15.87        1.3353    4   2   1        24
                72.45          7.36        1.3046    3   3   2        24
                76.23          4.99        1.2490    4   2   2        24
                78.09          1.92        1.2238    4   3   0        12
                79.94          2.14        1.2000    4   1   3        24
                81.79         28.28        1.1776    5   1   1        24
                81.79          2.55        1.1776    3   3   3         8
                85.45          1.15        1.1363    5   0   2        12
                85.45         17.36        1.1363    4   2   3        24
                87.27          9.14        1.1172    5   1   2        24
                87.27          1.31        1.1172    5   2   1        24
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.