Mascagnite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from single crystal data of R141117
      Schlemper E O, Hamilton W C
      Journal of Chemical Physics 44 (1966) 4498-4509
      Neutron-diffraction study of the structures of ferroelectric and paraelectric
      ammonium sulfate
      Note: paraelectric, T = 298 K
      Locality: synthetic
      _database_code_amcsd 0012986

      CELL PARAMETERS:   7.7760 10.5980  5.9920   90.000   90.000   90.000
      SPACE GROUP: Pnam      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            N      0.68950   0.40250   0.25000     1.000     2.248
            N      0.96770   0.70500   0.25000     1.000     2.485
            H      0.81000   0.37200   0.25000     1.000     7.461
            H      0.60000   0.34300   0.25000     1.000     7.580
            H      0.67600   0.45700   0.12200     1.000     8.983
            H      0.06900   0.64900   0.25000     1.000     6.122
            H      0.99100   0.79200   0.25000     1.000     8.814
            H      0.89300   0.68200   0.12400     1.000     7.785
            S      0.24400   0.41920   0.25000     1.000     2.016
            O      0.06120   0.38870   0.25000     1.000     4.356
            O      0.27010   0.55590   0.25000     1.000     3.335
            O      0.32390   0.36650   0.04880     1.000     3.432

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  7 +/-  9 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      8.066089117    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                16.73         10.82        5.2990    0   2   0
                17.00         22.70        5.2160    0   1   1
                20.28         49.59        4.3789    1   2   0
                20.50        100.00        4.3317    1   1   1
                22.87         33.90        3.8880    2   0   0
                28.47         22.78        3.1347    2   2   0
                28.64         20.00        3.1173    2   1   1
                29.35         46.35        3.0432    0   3   1
                29.82         27.26        2.9960    0   0   2
                32.23          1.77        2.7776    2   2   1
                33.14          4.78        2.7032    1   1   2
                33.83         14.56        2.6495    0   4   0
                34.39          4.62        2.6080    0   2   2
                35.66         10.32        2.5178    3   1   0
                36.33          1.54        2.4726    1   2   2
                37.53          2.36        2.3964    2   3   1
                37.91          1.59        2.3732    2   0   2
                38.80          8.12        2.3212    3   1   1
                38.89         10.12        2.3158    2   1   2
                38.93          2.77        2.3135    1   4   1
                41.18          4.26        2.1922    1   3   2
                41.23          3.66        2.1895    2   4   0
                41.61          1.33        2.1703    3   2   1
                41.70         12.21        2.1659    2   2   2
                43.29          3.10        2.0898    3   3   0
                46.08          4.10        1.9699    2   3   2
                46.73          2.24        1.9440    4   0   0
                46.95          3.88        1.9354    1   5   1
                47.55          1.44        1.9121    4   1   0
                47.79          2.19        1.9031    1   1   3
                48.94          1.02        1.8610    2   5   0
                51.43          1.38        1.7766    2   0   3
                51.76          1.47        1.7663    0   6   0
                52.64          2.06        1.7387    0   3   3
                53.18          1.01        1.7225    1   6   0
                54.05          1.76        1.6968    1   3   3
                56.14          1.64        1.6383    4   3   1
                56.42          3.73        1.6308    4   0   2
                57.29          1.56        1.6082    2   6   0
                59.03          1.32        1.5648    3   1   3
                60.88          2.73        1.5216    0   6   2
                61.95          2.77        1.4980    0   0   4
                62.30          2.74        1.4904    5   1   1
                62.75          1.04        1.4806    4   3   2
                62.99          1.40        1.4756    2   4   3
                63.36          1.61        1.4679    0   7   1
                65.92          2.55        1.4169    2   6   2
                69.55          1.11        1.3516    2   2   4
                70.50          2.27        1.3357    5   2   2
                74.25          1.29        1.2773    3   7   1
                77.83          1.24        1.2273    5   5   1
                78.46          1.49        1.2189    5   1   3
                80.57          1.11        1.1923    1   7   3
                81.83          1.01        1.1771    1   1   5
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.