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*data for ICSD #169543
Coll Code 169543
Rec  Date 2011/08/01
Chem Name Magnesium Carbonate Trihydrate
Structured  Mg (C O3) (H2 O)3
Sum       C1 H6 Mg1 O6
ANX       ABX6
Min Name Nesquehonite
D(calc)    1.83
Title    The thermal behaviour and structural stability of nesquehonite, Mg C
         O3 * 3(H2 O), evaluated by in situ laboratory parallel-beam X-ray
         powder diffraction: new constraints on C O2 sequestration within
         minerals
Author(s) Ballirano, P.;De Vito, C.;Ferrini, V.;Mignardi, S.
Reference Journal of hazardous materials
         (2010), 178, 522-528
Unit Cell 7.7010(2) 5.3560(2) 12.200(2) 90. 90.050(5) 90.
Vol       503.21
Z          4
Space Group P 1 21/n 1
SG Number 14
Cryst Sys monoclinic
Pearson    mP56
Wyckoff    e8
R Value    0.041
Red Cell P  5.356 7.701 12.2 90.05 90 90 503.208
Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000
Comments Compound with mineral name: Nesquehonite
         Rietveld profile refinement applied
         Temperature in Kelvin: 368
         Temperature factors available
         Structure type : MgCO3(H2O)3
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(U)
Mg 1  +2 4 e 0.2537(6) 0.0948(3) 0.15047(11) 1.       0    0.0207(3)
C 1  +4 4 e 0.2529(15)  0.1419(5) 0.4073(2)    1.       0    0.0311(15)
O 1  -2 4 e 0.5219(3) 0.0874(6) 0.1501(3)    1.       H    0.0396(5)
O 2  -2 4 e 0.9823(3) 0.1126(6) 0.1508(3)    1.       H    0.0396(5)
O 3  -2 4 e 0.2729(6) 0.4141(4) 0.06367(16) 1.       0    0.0188(3)
O 4  -2 4 e 0.2464(9) 0.2114(4) 0.30589(16) 1.       0    0.0188(3)
O 5  -2 4 e 0.2576(9) 0.8209(3) 0.02129(16) 1.       0    0.0188(3)
O 6  -2 4 e 0.2665(6) 0.3548(5) 0.84058(18) 1.       H    0.0480(9)
Std. Notes  Transformation Method: Tidy
         REMARK Transformed from setting  P 1 21/n 1.--> P 21/c
         TRANS  -a,-b,a+c    origin  1/2 1/2 1/2
Std. Cell 7.7010 5.3560 14.4216 90 122.226 90
Std. Vol. 503.21
Std. Z    4
Std. SG    P121/C1
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Mg 1  +2 4 e .39677    .09480    .15047       1.
C 1  +4 4 e .34560    .64190    .09270       1.
O 1  -2 4 e .12820    .08740    .15010       1.
O 2  -2 4 e .66850    .11260    .15080       1.
O 3  -2 4 e .29077    .41410    .06367       1.
O 4  -2 4 e .55949    .21140    .30589       1.
O 5  -2 4 e .26369    .82090    .02129       1.
O 6  -2 4 e .07408    .14520    .34058       1.
*end for ICSD #169543