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. 2012 Aug 6;109(34):13509-13514. doi: 10.1073/pnas.1201336109

Table 2.

Refined atomic coordinates of dolomite-III [Inline graphic, a = 6.2346(9)  b = 9.3025(11)  c = 10.9893(12)  α = 75.89(1)° β = 81.05(1)° γ = 89.48(1)° V = 610.32(14) 3; R% 6.8] and selected, and averaged interatomic distances, from data collected at 56.0 GPa

Dolomite-III
Atoms x y z Uiso
Ca1 0.1922(16) 0.6205(9) 0.1122(5) 0.0217(9)
Ca2 0.2305(15) 1.0713(8) 0.1045(5) 0.0191(9)
Ca3 −0.1562(16) 0.6793(9) 0.3897(5) 0.0185(9)
Ca4 −0.1442(16) 0.1796(9) 0.3877(5) 0.0116(8)
Mg,Fe1 0.7000(17) 0.5627(10) 0.1274(5) 0.0124(9)
Mg,Fe2 −0.2669(17) 1.1131(9) 0.1354(5) 0.0176(9)
Mg,Fe3 −0.6401(16) 0.6585(9) 0.3968(5) 0.0193(10)
Mg,Fe4 −0.3616(15) 0.8440(9) 0.6112(5) 0.0201(10)
O1 0.125(5) 0.800(3) 0.4001(17) 0.029(3)
O2 −0.028(5) 0.207(3) 0.1877(15) 0.021(3)
O3 −0.113(5) 0.712(3) 0.1803(16) 0.024(3)
O4 0.447(5) 0.882(3) 0.4780(15) 0.022(3)
O5 −0.142(5) −0.073(3) 0.4513(17) 0.029(3)
O6 −0.433(5) 0.606(3) 0.5237(14) 0.017(2)
O7 0.110(5) 0.374(3) 0.0292(17) 0.023(3)
O8 −0.059(4) 1.133(3) −0.0210(15) 0.022(3)
O9 −0.418(5) 1.052(3) 0.3132(15) 0.016(2)
O10 −0.593(4) 0.684(2) 0.6887(14) 0.008(2)
O11 −0.054(5) 0.929(3) 0.2045(16) 0.021(3)
O12 −0.316(7) 1.314(4) 0.084(2) 0.042(4)
O13 0.606(6) 0.805(3) 0.3179(18) 0.024(3)
O14 0.415(6) 0.464(3) 0.124(2) 0.039(4)
O15 −0.856(4) 0.564(3) 0.3216(14) 0.013(2)
O16 0.296(5) 0.821(3) 0.1833(16) 0.026(3)
O17 0.140(5) 0.042(3) 0.3267(15) 0.023(3)
O18 0.562(4) 0.751(3) 0.0583(15) 0.019(2)
O19 0.940(5) 0.442(3) 0.1930(14) 0.012(2)
O20 −0.440(5) 0.973(3) 0.0898(16) 0.027(3)
O21 −0.163(7) 0.695(4) 0.611(2) 0.039(4)
O22 −0.874(4) 0.570(2) 0.5598(13) 0.011(2)
O23 −0.575(5) 0.444(3) 0.7002(15) 0.018(2)
O24 −0.625(6) 1.221(3) 0.1847(18) 0.037(3)
C1 −0.015(6) 0.353(3) 0.128(2) 0.009(3)
C2 −0.520(7) 0.573(4) 0.639(2) 0.017(4)
C3 0.544(7) 0.918(4) 0.366(2) 0.020(4)
C4 0.049(7) −0.075(4) 0.389(2) 0.017(4)
C5 0.475(7) 0.849(4) 0.111(2) 0.022(4)
C6 −0.064(10) 0.569(6) 0.616(3) 0.043(7)
C7 −0.536(6) 1.340(4) 0.129(2) 0.011(4)
C8 −0.044(7) 0.835(4) 0.139(2) 0.022(4)
Inline graphic 2.215 (x7) Inline graphic 1.262 (x3) Inline graphic 1.251 (x3)
Inline graphic 2.301 (x9) C1-O12 2.067 C5-O20 2.451
Inline graphic 2.276 (x9) Inline graphic 1.279 (x3) Inline graphic 1.293 (x3)
Inline graphic 2.308 (x9) C2-O21 2.449 C6-O19 2.322
Inline graphic 2.048 (x7) Inline graphic 1.273 (x3) Inline graphic 1.177 (x3)
Inline graphic 2.049 (x7) C3-O5 2.312 C7-O10 2.234
Inline graphic 2.010 (x6) Inline graphic 2.010 (x6) Inline graphic 1.251 (x3)
Inline graphic 1.999 (x7) C4-O11 2.216 C8-O16 2.24