矿物晶体参数

矿物晶体参数 自然元素大类矿物 1自然铜 Specification: [1], structure type - copper Formula: Cu : cubic Symmetry Class Space Group: F m3m Unit Cell a = 3.6150 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Cu 2 金刚石 : cubic Symmetry Class Space Group: F d3m Unit Cell a = 3.5668 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 C 3 石墨 Symmetry Class: hexagonal Space Group: P 6(3)/mmc Unit Cell a = 2.4560 | c = 6.6960 Parameters: N/N x/a y/b z/c B(j) Occupancy 1 0.0000 0.0000 0.2500 0.0000 C 2 0.3333 0.6666 0.7500 0.0000 C 4 NaCl Formula: NaCl Symmetry Class: cubic Space Group: F m3m Unit Cell a = 5.6400 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Na 2 0.0000 0.0000 0.5000 (Cl) 5 闪锌矿 Symmetry Class: cubic Space Group: F 4(-)3m Unit Cell a = 5.4093 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Zn 2 0.2500 0.2500 0.2500 (S) 6 纤锌矿 Symmetry Class: hexagonal Space Group: P 6(3)mc Unit Cell a = 3.8240 | c = 31.2000 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Zn 2 0.0000 0.0000 0.3000 Zn 3 0.3333 0.6667 0.1000 Zn 4 0.3333 0.6667 0.4000 Zn 5 0.3333 0.6667 0.7000 Zn 6 0.0000 0.0000 0.0750 (S) 7 0.0000 0.0000 0.3750 (S) 8 0.3333 0.6667 0.1750 (S) 9 0.3333 0.6667 0.4750 (S) 10 0.3333 0.6667 0.7750 (S) 7 萤石 Symmetry Class: cubic Space Group: F m3m Unit Cell a = 5.4630 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Ca 2 0.2500 0.2500 0.2500 F 8 金红石 Symmetry Class: tetragonal Space Group: P 4(2)/mnm Unit Cell a = 4.5930 | c = 2.9590 Parameters: OccupancN/N x/a y/b z/c y 1 0.0000 0.0000 0.0000 Ti 2 0.3051 0.3051 0.0000 O 9 刚玉 Symmetry Class: trigonal Space Group: R 3(-)c Unit Cell a = 4.7540 | c = 12.9900 Parameters: OccupancN/N x/a y/b z/c y 1 0.0000 0.0000 0.3523 Al 2 0.3064 0.0000 0.2500 O 10 钙钛矿 Symmetry Class: orthorhombic Space Group: P bnm Unit Cell a = 5.3700 | b = 5.4400 | c = 7.6400 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0300 0.2500 Ca 2 0.0000 0.5000 0.0000 Ti 3 0.0370 0.4820 0.2500 O 4 -0.2680 0.2680 0.0260 O 11 尖晶石 Symmetry Class: cubic Space Group: F d3m Unit Cell a = 8.0806 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Mg 2 0.6250 0.6250 0.6250 Al 3 0.3873 0.3873 0.3873 O 12 碘化镉 Symmetry Class: Trigonal Space Group: P3(-)m Unit Cell a = 4.24 | c = 6.8400 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Cd 2 0.6667 0.6667 0.25 I 3 0.3333 0.3333 0.1667 I 13 氯化铯 Symmetry Class: cubic Space Group: P m3m Unit Cell a = 4.11 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Cl 2 0.5 0.5 0.5 Cs 14镁橄榄石 Symmetry Class: orthorhombic Space Group: P bnm Unit Cell a = 4.7530 | b = 10.1900 | c = 5.9780 Parameters: N/N x/a y/b z/c Occupancy 1 0.0000 0.0000 0.0000 Mg 2 0.9917 0.2779 0.2500 Mg 3 0.4264 0.0940 0.2500 Si 4 0.7659 0.0916 0.2500 O 5 0.2216 0.4471 0.2500 O 6 0.2775 0.1631 0.0330 O 15 绿柱石 Symmetry Class: hexagonal Space Group: P 6/mcc Unit Cell a = 9.2090 | c = 9.1970 Parameters: OccupancN/N x/a y/b z/c y 1 0.3333 0.6667 0.2500 Al 2 0.5000 0.0000 0.2500 Be 3 0.3784 0.1156 0.0000 Si 4 0.3092 0.2357 0.0000 O 5 0.4981 0.1447 0.1445 O 16 普通辉石 Formula: Ca(Mg,Fe,Ti,Al)[SiAl]O 0.9751.50.56 Symmetry Class: monoclinic-beta Space Group: C 2/c Unit Cell a = 9.7940 | b = 8.9060 | c = 5.3190 | beta = 105.9000 Parameters: N/N x/a y/b z/c Occupancy Mg=0.5700, Fe=0.2220, 1 0.0000 0.0932 0.7500 Al=0.1650 2 0.0000 0.6957 0.7500 Ca=0.9750 3 0.2129 0.4072 0.7728 Si 4 0.3870 0.4122 0.8623 O 5 0.1379 0.2454 0.6811 O 6 0.1482 0.4811 0.0083 O 17 高岭石 Symmetry Class: triclinic Space Group: P 1 Unit Cell a = 5.1300 | b = 8.8900 | c = 7.2500 | alpha = 91.6700 | beta = 104.6700 | gamma = 90.0000 Parameters: N/N x/a y/b z/c Occupancy 1 0.7770 0.1750 0.8720 O 2 0.2770 0.3210 0.8720 O 3 0.3040 0.0030 0.8640 O 4 0.2370 0.1860 0.1550 O 5 0.7370 0.3220 0.1550 O 6 0.6960 0.0040 0.1570 O 7 0.7910 0.1770 0.4750 O 8 0.6150 0.8950 0.4550 O 9 0.1120 0.9590 0.4540 O 10 0.5000 0.1710 0.0020 Al 11 0.0000 0.3330 0.0000 Al 12 0.8050 0.3390 0.3860 Si 13 0.8050 0.0020 0.3840 Si 18 斜长石 Symmetry Class: triclinic Space Group: C 1(-) Unit Cell a = 8.1790 | b = 12.8800 | c = 7.1120 | alpha = 93.4400 | beta = 116.2100 | gamma = 90.2300 Parameters: N/N x/a y/b z/c Occupancy 1 0.2677 0.9824 0.1671 Na=0.2900, Ca=0.1500 2 0.2717 0.0275 0.1013 Ca=0.3300, Na=0.2300 3 0.0068 0.1641 0.2148 Si=0.4900, Al=0.5100 4 0.0032 0.8165 0.2309 Si=0.6800, Al=0.3200 5 0.6863 0.1090 0.3183 Si=0.6800, Al=0.3200 6 0.6819 0.8788 0.3563 Si=0.6800, Al=0.3200 7 0.0042 0.1301 0.9812 O 8 0.5825 0.9919 0.2784 O 9 0.8142 0.1055 0.1915 O 10 0.8162 0.8527 0.2447 O 11 0.0148 0.2912 0.2798 O 12 0.0147 0.6874 0.2152 O 13 0.1974 0.1087 0.3838 O 14 0.1897 0.8667 0.4293 O