Calcite
Graf D L
American Mineralogist 46 (1961) 1283-1316
Crystallographic tables for the rhombohedral carbonates
Locality: synthetic
_database_code_amcsd 0000098
4.9900 4.9900 17.0615 90 90 120 R-3c
atom x y z
Ca 0 0 0
C 0 0 .25
O .2578 0 .25
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Calcite
Althoff P L
American Mineralogist 62 (1977) 772-783
Structural refinements of dolomite and a magnesian calcite and implications for
dolomite formation in the marine environment
Mg-calcite
_database_code_amcsd 0000585
4.941 4.941 16.864 90 90 120 R-3c
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .9 .0249 .0249 .00153 .01245 0 0
Mg 0 0 0 .1 .0020 .002 .0002 .001 0 0
C 0 0 .25 .0178 .0178 .0013 .0089 0 0
O .2583 0 .25 .027 .049 .0028 .0245 -.0013 -.0026
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 24 C
_database_code_amcsd 0000984
4.988 4.988 17.061 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0122 .0122 .00085 .0061 0 0
C 0 0 .25 .012 .012 .0008 .006 0 0
O .2567 0 .25 .0142 .0256 .00159 .0128 -.0011 -.0022
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 200 C
_database_code_amcsd 0000985
4.984 4.984 17.121 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0171 .0171 .00111 .00855 0 0
C 0 0 .25 .0159 .0159 .00101 .00795 0 0
O .2562 0 .25 .0195 .0376 .00221 .0188 -.00165 -.0033
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 400 C
_database_code_amcsd 0000986
4.980 4.980 17.224 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0269 .0269 .0023 .01345 0 0
C 0 0 .25 .023 .023 .0022 .0115 0 0
O .2558 0 .25 .031 .058 .0041 .029 -.00255 -.0051
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 600 C
_database_code_amcsd 0000987
4.978 4.978 17.354 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0382 .0382 .00243 .0191 0 0
C 0 0 .25 .0356 .0356 .0021 .0178 0 0
O .2547 0 .25 .043 .079 .0050 .0395 -.00395 -.0079
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 750 C
_database_code_amcsd 0000988
4.978 4.978 17.462 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0464 .0464 .00306 .0232 0 0
C 0 0 .25 .042 .042 .0023 .021 0 0
O .2528 0 .25 .055 .110 .0060 .055 -.00495 -.0099
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Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 800 C
Note: B33 of Ca has been altered from the reported value
_database_code_amcsd 0000989
4.976 4.976 17.488 90 90 120 R-3c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .0512 .0512 .00299 .0256 0 0
C 0 0 .25 .039 .039 .0032 .0195 0 0
O .2530 0 .25 .063 .131 .0061 .0655 -.00565 -.0113
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Calcite
Paquette J, Reeder R J
American Mineralogist 75 (1990) 1151-1158
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LS
_database_code_amcsd 0001327
4.9673 4.9673 16.9631 90 90 120 R-32/c
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .936 .0161 .0161 .00098 .00805 0 0
Mg 0 0 0 .064 .0161 .0161 .00098 .00805 0 0
C 0 0 .25 .0137 .0137 .00118 .00685 0 0
O .2575 0 .25 .0181 .0358 .00210 .0179 -.0012 -.0024
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Calcite
Paquette J, Reeder R J
American Mineralogist 75 (1990) 1151-1158
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LB
_database_code_amcsd 0001328
4.9382 4.9382 16.832 90 90 120 R-32/c
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca 0 0 0 .871 .0190 .0190 .00131 .0095 0 0
Mg 0 0 0 .129 .0190 .0190 .00131 .0095 0 0
C 0 0 .25 .0171 .0171 .00147 .00855 0 0
O .2587 0 .25 .0223 .044 .00259 .022 -.0009 -.0018
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 297 C
Note: P = 101 kPa
_database_code_amcsd 0017849
4.980 4.980 17.192 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .005
C 0 0 .25 .065
O1 .261 0 .25 .065
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 318 C
Note: P = 101 kPa
_database_code_amcsd 0017850
4.978 4.978 17.211 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .006
C 0 0 .25 .062
O1 .262 0 .25 .062
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 337 C
Note: P = 101 kPa
_database_code_amcsd 0017851
4.976 4.976 17.227 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .006
C 0 0 .25 .055
O1 .262 0 .25 .055
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 359 C
Note: P = 101 kPa
_database_code_amcsd 0017852
4.974 4.974 17.243 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .010
C 0 0 .25 .055
O1 .263 0 .25 .055
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 379 C
Note: P = 101 kPa
_database_code_amcsd 0017853
4.974 4.974 17.251 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .012
C 0 0 .25 .054
O1 .262 0 .25 .054
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 398 C
Note: P = 101 kPa
_database_code_amcsd 0017854
4.974 4.974 17.261 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .013
C 0 0 .25 .052
O1 .261 0 .25 .052
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 420 C
Note: P = 101 kPa
_database_code_amcsd 0017855
4.9748 4.9748 17.270 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0173
C 0 0 .25 .050
O1 .260 0 .25 .050
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 434 C
Note: P = 101 kPa
_database_code_amcsd 0017856
4.9757 4.9757 17.273 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0200
C 0 0 .25 .048
O1 .258 0 .25 .048
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 458 C
Note: P = 101 kPa
_database_code_amcsd 0017857
4.9766 4.9766 17.284 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0238
C 0 0 .25 .047
O1 .2554 0 .25 .047
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 477 C
Note: P = 101 kPa
_database_code_amcsd 0017858
4.9775 4.9775 17.2949 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0274
C 0 0 .25 .0476
O1 .2529 0 .25 .0476
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 500 C
Note: P = 101 kPa
_database_code_amcsd 0017859
4.9775 4.9775 17.3105 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0310
C 0 0 .25 .0518
O1 .2523 0 .25 .0518
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 519 C
Note: P = 101 kPa
_database_code_amcsd 0017860
4.9773 4.9773 17.3231 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0333
C 0 0 .25 .0552
O1 .2519 0 .25 .0552
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 540 C
Note: P = 101 kPa
_database_code_amcsd 0017861
4.9771 4.9771 17.3369 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0348
C 0 0 .25 .0577
O1 .2516 0 .25 .0577
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 556 C
Note: P = 101 kPa
_database_code_amcsd 0017862
4.9769 4.9769 17.3479 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0359
C 0 0 .25 .0598
O1 .2515 0 .25 .0598
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 578 C
Note: P = 101 kPa
_database_code_amcsd 0017863
4.9767 4.9767 17.3610 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0357
C 0 0 .25 .061
O1 .2512 0 .25 .061
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 599 C
Note: P = 101 kPa
_database_code_amcsd 0017864
4.9766 4.9766 17.3757 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0372
C 0 0 .25 .063
O1 .2509 0 .25 .063
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 620 C
Note: P = 101 kPa
_database_code_amcsd 0017865
4.9764 4.9764 17.3886 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0384
C 0 0 .25 .066
O1 .2507 0 .25 .066
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 644 C
Note: P = 101 kPa
_database_code_amcsd 0017866
4.9761 4.9761 17.4163 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0401
C 0 0 .25 .070
O1 .2500 0 .25 .070
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 662 C
Note: P = 101 kPa
_database_code_amcsd 0017867
4.9759 4.9759 17.4316 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0408
C 0 0 .25 .072
O1 .2497 0 .25 .072
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 681 C
Note: P = 101 kPa
_database_code_amcsd 0017868
4.9759 4.9759 17.4486 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0419
C 0 0 .25 .074
O1 .2492 0 .25 .074
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Calcite
Antao S M, Hassan I
The Canadian Mineralogist 48 (2010) 1225-1236
Temperature dependence of the structural parameters
in the transformation of aragonite to calcite,
as determined from in situ synchrotron powder X-ray-diffraction data
Locality: Cuenca, Spain
Note: T = 702 C
Note: P = 101 kPa
_database_code_amcsd 0017869
4.9742 4.9742 17.4676 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .0420
C 0 0 .25 .077
O1 .2490 0 .25 .077
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Calcite
Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R
Physics and Chemistry of Minerals 31 (2004) 559-564
The vibrational spectrum of calcite (CaCO3): an ab initio
quantum-mechanical calculation
Note: Theoretically derived structure
_database_code_amcsd 0008879
5.0492 5.0492 17.3430 90 90 120 R-3c
atom x y z
Ca 0 0 0
C 0 0 .25
O .25642 0 .25
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Calcite
Maslen E N, Streltsov V A, Streltsova N R
Acta Crystallographica B49 (1993) 636-641
X-ray study of the electron density in calcite, CaCO3
_database_code_amcsd 0009873
4.991 4.991 17.062 90 90 120 R-3c
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca 0 0 0 .01024 .01024 .0098 .00512 0 0
C 0 0 .25 .0091 .0091 .0106 .00455 0 0
O .2573 0 .25 .0115 .0222 .0195 .0111 -.0040 -.0080
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Calcite
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N
Acta Crystallographica B51 (1995) 929-939
Electron density and optical anisotropy in rhombohedral carbonates.
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
_database_code_amcsd 0009890
4.988 4.988 17.068 90 90 120 R-3c
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca 0 0 0 .00988 .00988 .00932 .00494 0 0
C 0 0 .25 .00834 .00834 .0108 .00417 0 0
O .25700 0 .25 .01129 .0220 .0202 .0110 -.00424 -.00848
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Calcite
Effenberger H, Mereiter K, Zemann J
Zeitschrift fur Kristallographie 156 (1981) 233-243
Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite,
smithsonite, and dolomite, with discussion of some aspects of the
stereochemistry of calcite type carbonates
Locality: Iceland
_database_code_amcsd 0020835
4.9896 4.9896 17.0610 90 90 120 R-3c
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca 0 0 0 .99 .00989 .00989 .00972 .004945 0 0
Mg 0 0 0 .01 .00989 .00989 .00972 .004945 0 0
C 0 0 .25 .00851 .00851 .01161 .004255 0 0
O .25682 0 .25 .01108 .02176 .02057 .01088 -.00411 -.00822
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Calcite
Wyckoff R
American Journal of Science 50 (1920) 317-360
The Crystal Structures of some Carbonates of the Calcite Group
_cod_database_code 1010962
_database_code_amcsd 0017889
6.36 6.36 6.36 46.1 46.1 46.1 R3c
atom x y z
Ca1 .25 .25 .25
C1 0 0 0
O1 .25 -.25 0
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Calcite
Sitepu H, O'Connor B H, Li D
Journal of Applied Crystallography 38 (2005) 158-167
Comparative evaluation of the March and generalized spherical harmonic
preferred orientation models using X-ray diffraction data for molybdite
and calcite powders
Note: March model
Locality: synthetic
_database_code_amcsd 0012867
4.991 4.991 17.068 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .01550
C 0 0 .25 .01771
O .245 0 .25 .01771
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Calcite
Sitepu H, O'Connor B H, Li D
Journal of Applied Crystallography 38 (2005) 158-167
Comparative evaluation of the March and generalized spherical harmonic
preferred orientation models using X-ray diffraction data for molybdite
and calcite powders
Note: GSH model
Locality: synthetic
_database_code_amcsd 0012868
4.9920 4.9920 17.069 90 90 120 R-3c
atom x y z Uiso
Ca 0 0 0 .01525
C 0 0 .25 .02084
O .250 0 .25 .02084
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Calcite
Elliott N
Journal of the American Chemical Society 59 (1937) 1380-1382
A Redetermination of the Carbon - Oxygen Distance in Calcite and the
Nitrogen - Oxygen Distance in Sodium Nitrate
_cod_database_code 1010928
_database_code_amcsd 0017650
6.36 6.36 6.36 46.1 46.1 46.1 R3c
atom x y z
Ca1 .25 .25 .25
C1 0 0 0
O1 .26351 -.26351 0
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Calcite
Ondrus P, Veselovsky F, Gabasova A, Hlousek J, Srein V, Vavrnn I,
Skala R, Sejkora J, Drabek M
Journal of the Czech Geological Society 48 (2003) 19-147
Primary minerals of the Jachymov ore district
Locality: Jachymov, Bohemia, Czech Republic
_database_code_amcsd 0017593
4.9844 4.9844 17.0376 90 90 120 R-3c
atom x y z Biso
Ca 0 0 0 2.72
C 0 0 .25 2.7
O .2596 0 .25 3.57
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Calcite
Sitepu H
Powder Diffraction 24 (2009) 315-326
Texture and structural refinement using neutron diffraction data from
molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
Note: Generalized spherical-harmonic model
Locality: synthetic
_database_code_amcsd 0018895
4.99026 4.99026 17.0684 90 90 120 R-3c
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca 0 0 0 .0182 .0182 .0165 .0091 0 0
C 0 0 .25 .0143 .0143 .0171 .00715 0 0
O .25644 0 .25 .0190 .0265 .0258 .01325 -.00412 -.00824
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Calcite
Sitepu H
Powder Diffraction 24 (2009) 315-326
Texture and structural refinement using neutron diffraction data from
molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy
Note: March model
Locality: synthetic
_database_code_amcsd 0018896
4.99029 4.99029 17.0687 90 90 120 R-3c
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca 0 0 0 .0174 .0174 .0210 .0087 0 0
C 0 0 .25 .0132 .0132 .0175 .0066 0 0
O .25667 0 .25 .0172 .0225 .0273 .01125 -.00342 -.00684
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