data_VESTA_phase_1
_audit_creation_method         'generated by Pavel Gavryushkin'
_publ_section_comment
;
(Imported from a Crystallographic Information File (CIF) file.)



Comment:  (Imported from a Crystallographic Information File (CIF) file.) 
   Comment: (Imported from a Crystallographic Information File (CIF) file.
)  American Mineralogist Crystal Structures Database code: 0018852 Chemical 
 compound source: natural. unknown locality Chemical formula (sum): Ca C 
O3  Crystal structure data from: Ye Y. Smyth J R. Boni P (2012) Crystal structure 
 and thermal expansion of aragonite-group carbonates by single-crystal X-
  ray diffraction Note: T = 300 K. high-temperature experiment. American 
Mineralogist  97:707-712
;
_cell_length_a                   70.186813
_cell_length_b                   8.153704
_cell_length_c                   5.053490
_cell_angle_alpha               89.670792
_cell_angle_beta                90.000389
_cell_angle_gamma               90.002518

_symmetry_space_group_name_H-M     'P 1'
_symmetry_Int_Tables_number         1
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x.+y.+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca	Ca	1.0	0.938371	0.729468	0.249827
Ca	Ca	1.0	0.980053	0.399455	0.249975
Ca	Ca	1.0	0.936730	0.229452	0.749826
Ca	Ca	1.0	0.978356	0.899440	0.749975
Ca	Ca	1.0	0.855052	0.729360	0.249820
Ca	Ca	1.0	0.896742	0.399435	0.249978
Ca	Ca	1.0	0.853370	0.229619	0.749834
Ca	Ca	1.0	0.895027	0.899494	0.749971
Ca	Ca	1.0	0.772781	0.729940	0.255128
Ca	Ca	1.0	0.813360	0.400322	0.249643
Ca	Ca	1.0	0.774574	0.226859	0.743573
Ca	Ca	1.0	0.811768	0.898079	0.750346
Ca	Ca	1.0	0.688056	0.571258	0.754489
Ca	Ca	1.0	0.731472	0.901417	0.762396
Ca	Ca	1.0	0.686653	0.070244	0.251434
Ca	Ca	1.0	0.724941	0.395972	0.284326
Ca	Ca	1.0	0.605056	0.570472	0.749978
Ca	Ca	1.0	0.646735	0.900630	0.749933
Ca	Ca	1.0	0.603349	0.070390	0.249974
Ca	Ca	1.0	0.645012	0.400333	0.249797
Ca	Ca	1.0	0.521725	0.570370	0.749977
Ca	Ca	1.0	0.563357	0.900451	0.749831
Ca	Ca	1.0	0.520024	0.070495	0.249973
Ca	Ca	1.0	0.561717	0.400428	0.249823
Ca	Ca	1.0	0.438360	0.570474	0.749977
Ca	Ca	1.0	0.480057	0.900425	0.749829
Ca	Ca	1.0	0.436719	0.070484	0.249974
Ca	Ca	1.0	0.478353	0.400477	0.249826
Ca	Ca	1.0	0.355049	0.570554	0.749988
Ca	Ca	1.0	0.396725	0.900531	0.749829
Ca	Ca	1.0	0.353365	0.070300	0.249964
Ca	Ca	1.0	0.395019	0.400445	0.249825
Ca	Ca	1.0	0.272785	0.569843	0.744626
Ca	Ca	1.0	0.313363	0.899591	0.750166
Ca	Ca	1.0	0.274577	0.073178	0.256251
Ca	Ca	1.0	0.311766	0.401804	0.249452
Ca	Ca	1.0	0.188107	0.728773	0.247741
Ca	Ca	1.0	0.231207	0.398540	0.240832
Ca	Ca	1.0	0.186712	0.229990	0.747841
Ca	Ca	1.0	0.224970	0.904487	0.714487
Ca	Ca	1.0	0.105052	0.729441	0.249832
Ca	Ca	1.0	0.146724	0.399266	0.249883
Ca	Ca	1.0	0.103337	0.229471	0.749829
Ca	Ca	1.0	0.145010	0.899579	0.750021
Ca	Ca	1.0	0.021720	0.729473	0.249827
Ca	Ca	1.0	0.063348	0.399431	0.249979
Ca	Ca	1.0	0.020023	0.229432	0.749823
Ca	Ca	1.0	0.061707	0.899481	0.749973
C	C	1.0	0.923828	0.577744	0.749943
C	C	1.0	0.965464	0.551271	0.749825
C	C	1.0	0.951218	0.077624	0.250024
C	C	1.0	0.992887	0.051286	0.249821
C	C	1.0	0.840443	0.577581	0.750066
C	C	1.0	0.882134	0.551286	0.749804
C	C	1.0	0.867880	0.077775	0.250002
C	C	1.0	0.909538	0.051375	0.249809
C	C	1.0	0.759425	0.592872	0.748903
C	C	1.0	0.798880	0.553205	0.751399
C	C	1.0	0.784417	0.077006	0.248830
C	C	1.0	0.826219	0.051143	0.249806
C	C	1.0	0.673707	0.722318	0.249963
C	C	1.0	0.714746	0.747144	0.287505
C	C	1.0	0.700644	0.223022	0.757167
C	C	1.0	0.739531	0.231747	0.800758
C	C	1.0	0.590461	0.722332	0.249809
C	C	1.0	0.632120	0.748627	0.249932
C	C	1.0	0.617879	0.222352	0.749869
C	C	1.0	0.659562	0.248501	0.750029
C	C	1.0	0.507116	0.722286	0.249818
C	C	1.0	0.548773	0.748633	0.249979
C	C	1.0	0.534553	0.222464	0.749790
C	C	1.0	0.576206	0.248668	0.749974
C	C	1.0	0.423787	0.722298	0.249797
C	C	1.0	0.465454	0.748616	0.249993
C	C	1.0	0.451225	0.222367	0.749853
C	C	1.0	0.492890	0.248610	0.749966
C	C	1.0	0.340437	0.722243	0.249725
C	C	1.0	0.382118	0.748613	0.249979
C	C	1.0	0.367873	0.222478	0.749795
C	C	1.0	0.409535	0.248660	0.749972
C	C	1.0	0.259411	0.706886	0.250577
C	C	1.0	0.298889	0.746849	0.248438
C	C	1.0	0.284423	0.222946	0.751025
C	C	1.0	0.326222	0.248776	0.750000
C	C	1.0	0.173697	0.577562	0.749942
C	C	1.0	0.214808	0.550934	0.707853
C	C	1.0	0.200663	0.077175	0.242591
C	C	1.0	0.239540	0.068747	0.199088
C	C	1.0	0.090466	0.577709	0.749971
C	C	1.0	0.132119	0.551255	0.749910
C	C	1.0	0.117869	0.077637	0.250005
C	C	1.0	0.159545	0.051386	0.249759
C	C	1.0	0.007110	0.577552	0.749952
C	C	1.0	0.048785	0.551282	0.749773
C	C	1.0	0.034533	0.077786	0.249983
C	C	1.0	0.076170	0.051322	0.249835
O	O	1.0	0.924738	0.738652	0.749466
O	O	1.0	0.966398	0.390468	0.750325
O	O	1.0	0.950248	0.238464	0.249458
O	O	1.0	0.991963	0.890580	0.250311
O	O	1.0	0.841403	0.738338	0.749426
O	O	1.0	0.883058	0.390509	0.750286
O	O	1.0	0.866975	0.238631	0.249526
O	O	1.0	0.908565	0.890544	0.250354
O	O	1.0	0.757724	0.754731	0.732897
O	O	1.0	0.800340	0.392473	0.749888
O	O	1.0	0.783908	0.237851	0.248973
O	O	1.0	0.825260	0.890576	0.250407
O	O	1.0	0.674786	0.561320	0.249192
O	O	1.0	0.715316	0.722123	0.042427
O	O	1.0	0.699776	0.063633	0.766119
O	O	1.0	0.741868	0.205578	0.538713
O	O	1.0	0.591421	0.561416	0.250256
O	O	1.0	0.633020	0.909423	0.249492
O	O	1.0	0.616961	0.061490	0.750371
O	O	1.0	0.658569	0.409546	0.749456
O	O	1.0	0.508031	0.561380	0.250248
O	O	1.0	0.549695	0.909610	0.249541
O	O	1.0	0.533578	0.061549	0.750333
O	O	1.0	0.575271	0.409506	0.749496
O	O	1.0	0.424747	0.561430	0.250279
O	O	1.0	0.466402	0.909382	0.249518
O	O	1.0	0.450252	0.061482	0.750337
O	O	1.0	0.491938	0.409535	0.749579
O	O	1.0	0.341405	0.561447	0.250303
O	O	1.0	0.382994	0.909598	0.249539
O	O	1.0	0.366946	0.061531	0.750296
O	O	1.0	0.408600	0.409487	0.749512
O	O	1.0	0.257623	0.545085	0.266422
O	O	1.0	0.300336	0.907643	0.249956
O	O	1.0	0.283945	0.062204	0.750870
O	O	1.0	0.325231	0.409529	0.749453
O	O	1.0	0.174757	0.738441	0.750514
O	O	1.0	0.215391	0.578278	-0.028630
O	O	1.0	0.199835	0.236539	0.234810
O	O	1.0	0.241883	0.094572	0.461333
O	O	1.0	0.091419	0.738607	0.749451
O	O	1.0	0.132992	0.390463	0.750361
O	O	1.0	0.116947	0.238505	0.249433
O	O	1.0	0.158591	0.890504	0.250415
O	O	1.0	0.008026	0.738384	0.749463
O	O	1.0	0.049752	0.390527	0.750280
O	O	1.0	0.033562	0.238614	0.249496
O	O	1.0	0.075256	0.890479	0.250397
O	O	1.0	0.923999	0.495613	0.975648
O	O	1.0	0.965608	0.633429	0.524011
O	O	1.0	0.965609	0.632930	0.975257
O	O	1.0	0.924005	0.496126	0.524642
O	O	1.0	0.951056	0.996144	0.024400
O	O	1.0	0.992717	0.133011	0.475126
O	O	1.0	0.992720	0.133492	0.024213
O	O	1.0	0.951058	0.995604	0.475969
O	O	1.0	0.840586	0.495388	0.975762
O	O	1.0	0.882279	0.633421	0.524119
O	O	1.0	0.882286	0.632949	0.975234
O	O	1.0	0.840576	0.495964	0.524569
O	O	1.0	0.867682	0.996239	0.024769
O	O	1.0	0.909362	0.133051	0.475102
O	O	1.0	0.909365	0.133546	0.024173
O	O	1.0	0.867687	0.995672	0.475438
O	O	1.0	0.764501	0.531242	0.975620
O	O	1.0	0.798899	0.633652	0.524080
O	O	1.0	0.799510	0.634485	0.974658
O	O	1.0	0.758085	0.507952	0.529462
O	O	1.0	0.784562	0.994992	0.025311
O	O	1.0	0.826055	0.132957	0.475225
O	O	1.0	0.826075	0.133458	0.024094
O	O	1.0	0.784179	0.995207	0.475744
O	O	1.0	0.673742	0.805017	0.024433
O	O	1.0	0.713870	0.895866	0.384816
O	O	1.0	0.714977	0.627121	0.462804
O	O	1.0	0.673782	0.802944	0.475349
O	O	1.0	0.700617	0.308669	0.978017
O	O	1.0	0.744240	0.104825	0.962016
O	O	1.0	0.736639	0.368282	0.894417
O	O	1.0	0.700044	0.301606	0.528185
O	O	1.0	0.590607	0.804611	0.024290
O	O	1.0	0.632277	0.666250	0.475384
O	O	1.0	0.632280	0.666727	0.024958
O	O	1.0	0.590609	0.804030	0.475089
O	O	1.0	0.617690	0.304176	0.975200
O	O	1.0	0.659429	0.167011	0.524478
O	O	1.0	0.659418	0.166578	0.975702
O	O	1.0	0.617700	0.304648	0.524159
O	O	1.0	0.507253	0.804615	0.024327
O	O	1.0	0.548919	0.666527	0.475812
O	O	1.0	0.548925	0.667031	0.024463
O	O	1.0	0.507257	0.804039	0.475034
O	O	1.0	0.534390	0.304330	0.975071
O	O	1.0	0.576005	0.166981	0.524549
O	O	1.0	0.576012	0.166455	0.975858
O	O	1.0	0.534394	0.304773	0.524027
O	O	1.0	0.423943	0.804585	0.024273
O	O	1.0	0.465587	0.666304	0.475419
O	O	1.0	0.465588	0.666784	0.024915
O	O	1.0	0.423946	0.804060	0.475018
O	O	1.0	0.451052	0.304149	0.975157
O	O	1.0	0.492734	0.166962	0.524602
O	O	1.0	0.492736	0.166405	0.975684
O	O	1.0	0.451057	0.304616	0.524104
O	O	1.0	0.340571	0.804612	0.024352
O	O	1.0	0.382285	0.666510	0.475784
O	O	1.0	0.382288	0.667018	0.024475
O	O	1.0	0.340565	0.803985	0.475072
O	O	1.0	0.367675	0.304319	0.975098
O	O	1.0	0.409341	0.166995	0.524509
O	O	1.0	0.409346	0.166456	0.975845
O	O	1.0	0.367675	0.304810	0.524053
O	O	1.0	0.264509	0.768681	0.023910
O	O	1.0	0.298916	0.666132	0.475353
O	O	1.0	0.299509	0.665361	0.025448
O	O	1.0	0.258079	0.791946	0.470072
O	O	1.0	0.284557	0.305239	0.974327
O	O	1.0	0.326069	0.167011	0.524490
O	O	1.0	0.326093	0.166509	0.975827
O	O	1.0	0.284183	0.305045	0.524248
O	O	1.0	0.173771	0.495181	0.975443
O	O	1.0	0.214045	0.401553	0.619131
O	O	1.0	0.214902	0.673751	0.541403
O	O	1.0	0.173757	0.496976	0.523977
O	O	1.0	0.200599	0.991818	0.021550
O	O	1.0	0.244187	0.196161	0.039235
O	O	1.0	0.236625	0.932328	0.105444
O	O	1.0	0.200046	0.998234	0.471542
O	O	1.0	0.090615	0.495610	0.975696
O	O	1.0	0.132293	0.633478	0.524107
O	O	1.0	0.132291	0.632951	0.975283
O	O	1.0	0.090621	0.496081	0.524693
O	O	1.0	0.117691	0.996125	0.024308
O	O	1.0	0.159395	0.132975	0.475229
O	O	1.0	0.159381	0.133367	0.024232
O	O	1.0	0.117697	0.995613	0.475939
O	O	1.0	0.007243	0.495393	0.975744
O	O	1.0	0.048912	0.633432	0.524147
O	O	1.0	0.048915	0.632945	0.975249
O	O	1.0	0.007245	0.495903	0.524568
O	O	1.0	0.034372	0.996258	0.024702
O	O	1.0	0.075971	0.132995	0.475078
O	O	1.0	0.075977	0.133497	0.024263
O	O	1.0	0.034371	0.995683	0.475484
