Space Group = C2/c Atoms

Number = 15 Ca_1
Compound = CaMgSi2O6 Mg_1
Crystal System = Monoclinic Si_1
a = 0.95848 nm O_1
b = 0.86365 nm O_2
c = 0.51355 nm O_3
α = 90°
β = 103.98° Wycko
ϒ = 90° Multiplicity
Formula Units (Z) = 4 8
4
4
4
4
4

Elements Empirical Formula Units

Ca 1
Mg 1
Si 2
O 6
Total Atoms in a Unit Cell

Fractional Coordina
Atoms x
Ca
1 0
2 0.5
3 0
4 0.5
Mg
1 0
2 0.5
3 0
4 0.5
Si
1 0.284
2 0.784
3 0.716
4 0.216
5 0.716
 6 0.216
7 0.284
8 0.784
O_1
1 0.1135
2 0.6135
3 0.8865
4 0.3865
5 0.8865
6 0.3865
7 0.1135
8 0.6135
O_2
1 0.3594
2 0.8594
3 0.6406
4 0.1406
5 0.6406
6 0.1406
7 0.3594
8 0.8594
O_3
1 0.3571
2 0.8571
3 0.6429
4 0.1429
5 0.6429
6 0.1429
7 0.3571
8 0.8571
 Coordinates of Atoms
Multiplicity Wyckoff Letter x y z
4 e 0 0.3069 0.25
4 e 0 0.9065 0.464
8 f 0.284 0.0983 0.2317
8 f 0.1135 0.0962 0.1426
8 f 0.3594 0.2558 0.3297
8 f 0.3571 0.0175 0.9982

Wyckoff Positions of Group C2/c (No. 15) [unique axis b]

Wyckoff Letter Site Symmetry Coordinates (0,0,0) + (1/2,1/2,0) +
f 1 (x,y,z)(-x,y,-z+1/2)(-x,-y,-z)(x,-y,z+1/2)
e 2 (0,y,1/4)(0,-y,3/4)
d -1 (1/4,1/4,1/2)(3/4,1/4,0)
c -1 (1/4,1/4,0)(3/4,1/4,1/2)
b -1 (0,1/2,0)(0,1/2,1/2)
a -1 (0,0,0)(0,0,1/2)

Stoichiometry Face Centering Generators

4 x y z
4 0 0 0
8 0.5 0.5 0
24
40

Fractional Coordinates of Atoms

y z

0.3069 0.25
0.8069 0.25
0.6931 0.75
0.1931 0.75

0.9065 0.25
0.4065 0.25
0.0935 0.75
0.5935 0.75

0.0983 0.2317
0.5983 0.2317
0.0983 0.2683
0.5983 0.2683
0.9017 0.7683
0.4017 0.7683
0.9017 0.7317
0.4017 0.7317

0.0962 0.1426
0.5962 0.1426
0.0962 0.3574
0.5962 0.3574
0.9038 0.8574
0.4038 0.8574
0.9038 0.6426
0.4038 0.6426

0.2558 0.3297
0.7558 0.3297
0.2558 0.1703
0.7558 0.1703
0.7442 0.6703
0.2442 0.3297
0.7442 0.8297
0.2442 0.8297

0.0175 0.9982
0.5175 0.9982
0.0175 0.5018
0.5175 0.5018
0.9825 0.00180000000000002
0.4825 0.00180000000000002
0.9825 0.4982
0.4825 0.4982