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                   5.057670
_cell_length_b                   8.082579
_cell_length_c                   69.495850
_cell_angle_alpha               90.034561
_cell_angle_beta                89.989220
_cell_angle_gamma               90.072662

_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	0.249239	0.733645	0.061668
Ca	Ca	1.0	0.249176	0.403938	0.019984
Ca	Ca	1.0	0.749253	0.233664	0.063317
Ca	Ca	1.0	0.749179	0.903894	0.021693
Ca	Ca	1.0	0.249242	0.733634	0.144981
Ca	Ca	1.0	0.249177	0.403919	0.103299
Ca	Ca	1.0	0.749237	0.233712	0.146698
Ca	Ca	1.0	0.749184	0.903962	0.105025
Ca	Ca	1.0	0.282222	0.748286	0.225882
Ca	Ca	1.0	0.248969	0.403592	0.186682
Ca	Ca	1.0	0.746714	0.222401	0.229567
Ca	Ca	1.0	0.750320	0.904487	0.188216
Ca	Ca	1.0	0.748740	0.574888	0.311884
Ca	Ca	1.0	0.786281	0.892380	0.272204
Ca	Ca	1.0	0.249485	0.075511	0.313566
Ca	Ca	1.0	0.239156	0.419993	0.272279
Ca	Ca	1.0	0.749182	0.574922	0.394983
Ca	Ca	1.0	0.749249	0.904714	0.353315
Ca	Ca	1.0	0.249203	0.074836	0.396699
Ca	Ca	1.0	0.249263	0.404636	0.355030
Ca	Ca	1.0	0.749176	0.574875	0.478316
Ca	Ca	1.0	0.749247	0.904635	0.436683
Ca	Ca	1.0	0.249196	0.074938	0.480028
Ca	Ca	1.0	0.249245	0.404637	0.438332
Ca	Ca	1.0	0.749178	0.574977	0.561680
Ca	Ca	1.0	0.749246	0.904621	0.519983
Ca	Ca	1.0	0.249200	0.074930	0.563329
Ca	Ca	1.0	0.249255	0.404685	0.521696
Ca	Ca	1.0	0.749178	0.574942	0.644985
Ca	Ca	1.0	0.749251	0.904723	0.603314
Ca	Ca	1.0	0.249202	0.074822	0.646701
Ca	Ca	1.0	0.249247	0.404644	0.605030
Ca	Ca	1.0	0.728267	0.560098	0.726106
Ca	Ca	1.0	0.749439	0.904783	0.686675
Ca	Ca	1.0	0.255586	0.087910	0.729469
Ca	Ca	1.0	0.248577	0.404450	0.688226
Ca	Ca	1.0	0.249699	0.733462	0.811907
Ca	Ca	1.0	0.227014	0.415401	0.771622
Ca	Ca	1.0	0.749114	0.233019	0.813583
Ca	Ca	1.0	0.764587	0.883082	0.772726
Ca	Ca	1.0	0.249245	0.733629	0.894988
Ca	Ca	1.0	0.249173	0.403863	0.853319
Ca	Ca	1.0	0.749250	0.233724	0.896712
Ca	Ca	1.0	0.749176	0.903929	0.855033
Ca	Ca	1.0	0.249232	0.733714	0.978319
Ca	Ca	1.0	0.249181	0.403924	0.936694
Ca	Ca	1.0	0.749243	0.233632	0.980031
Ca	Ca	1.0	0.749184	0.903939	0.938344
C	C	1.0	0.749233	0.581965	0.076165
C	C	1.0	0.749210	0.555750	0.034532
C	C	1.0	0.249215	0.081924	0.048772
C	C	1.0	0.249269	0.055677	0.007121
C	C	1.0	0.749077	0.581856	0.159542
C	C	1.0	0.749259	0.555708	0.117875
C	C	1.0	0.249051	0.081926	0.132125
C	C	1.0	0.249229	0.055742	0.090458
C	C	1.0	0.796622	0.580970	0.243821
C	C	1.0	0.750902	0.554632	0.201148
C	C	1.0	0.248754	0.082890	0.215254
C	C	1.0	0.249294	0.055691	0.173774
C	C	1.0	0.249212	0.726744	0.326249
C	C	1.0	0.250308	0.750347	0.285275
C	C	1.0	0.748286	0.227080	0.298565
C	C	1.0	0.302546	0.077515	0.255785
C	C	1.0	0.249241	0.726586	0.409544
C	C	1.0	0.249231	0.752981	0.367874
C	C	1.0	0.749275	0.226802	0.382120
C	C	1.0	0.749105	0.252875	0.340442
C	C	1.0	0.249274	0.726594	0.492881
C	C	1.0	0.249120	0.752807	0.451230
C	C	1.0	0.749239	0.226583	0.465455
C	C	1.0	0.749123	0.252944	0.423775
C	C	1.0	0.249232	0.726576	0.576223
C	C	1.0	0.249201	0.752993	0.534544
C	C	1.0	0.749242	0.226770	0.548769
C	C	1.0	0.749154	0.252922	0.507118
C	C	1.0	0.249285	0.726678	0.659553
C	C	1.0	0.249171	0.752775	0.617879
C	C	1.0	0.749266	0.226543	0.632127
C	C	1.0	0.749142	0.252922	0.590454
C	C	1.0	0.217421	0.727084	0.743699
C	C	1.0	0.248072	0.753951	0.701175
C	C	1.0	0.749309	0.225986	0.715250
C	C	1.0	0.749091	0.252888	0.673766
C	C	1.0	0.749237	0.581790	0.826260
C	C	1.0	0.750362	0.557530	0.785357
C	C	1.0	0.250306	0.081493	0.798549
C	C	1.0	0.716098	0.224665	0.755808
C	C	1.0	0.749151	0.581950	0.909533
C	C	1.0	0.749220	0.555766	0.867873
C	C	1.0	0.249219	0.081921	0.882124
C	C	1.0	0.249284	0.055660	0.840458
C	C	1.0	0.749148	0.581897	0.992885
C	C	1.0	0.749285	0.555679	0.951227
C	C	1.0	0.249051	0.081918	0.965469
C	C	1.0	0.249227	0.055685	0.923824
O	O	1.0	0.749267	0.744238	0.075238
O	O	1.0	0.748955	0.393517	0.033544
O	O	1.0	0.249175	0.244107	0.049733
O	O	1.0	0.249109	0.893366	0.008065
O	O	1.0	0.749232	0.744114	0.158505
O	O	1.0	0.748991	0.393365	0.116945
O	O	1.0	0.249225	0.244190	0.133059
O	O	1.0	0.248945	0.893523	0.091449
O	O	1.0	0.904016	0.729313	0.244301
O	O	1.0	0.748033	0.392919	0.200224
O	O	1.0	0.250881	0.244069	0.216268
O	O	1.0	0.249119	0.893351	0.174789
O	O	1.0	0.248876	0.564378	0.325194
O	O	1.0	0.239788	0.910096	0.286802
O	O	1.0	0.748140	0.065468	0.300015
O	O	1.0	0.452712	0.212257	0.257712
O	O	1.0	0.248954	0.564293	0.408597
O	O	1.0	0.249365	0.915194	0.366929
O	O	1.0	0.748943	0.064491	0.383047
O	O	1.0	0.749264	0.415228	0.341437
O	O	1.0	0.248920	0.564376	0.491925
O	O	1.0	0.249174	0.915082	0.450244
O	O	1.0	0.749036	0.064350	0.466445
O	O	1.0	0.749306	0.415288	0.424724
O	O	1.0	0.248984	0.564277	0.575268
O	O	1.0	0.249254	0.915210	0.533552
O	O	1.0	0.748895	0.064471	0.549752
O	O	1.0	0.749175	0.415198	0.508065
O	O	1.0	0.248925	0.564397	0.658547
O	O	1.0	0.249201	0.915053	0.616949
O	O	1.0	0.749086	0.064370	0.633064
O	O	1.0	0.749298	0.415272	0.591396
O	O	1.0	0.109387	0.578902	0.743730
O	O	1.0	0.250265	0.915666	0.700209
O	O	1.0	0.747508	0.064661	0.716265
O	O	1.0	0.749204	0.415270	0.674783
O	O	1.0	0.749280	0.744144	0.825154
O	O	1.0	0.759624	0.398327	0.787039
O	O	1.0	0.250237	0.243460	0.799903
O	O	1.0	0.567193	0.089748	0.757119
O	O	1.0	0.749148	0.744210	0.908561
O	O	1.0	0.748942	0.393462	0.866932
O	O	1.0	0.249172	0.244095	0.883037
O	O	1.0	0.249022	0.893325	0.841454
O	O	1.0	0.749275	0.744070	0.991916
O	O	1.0	0.749008	0.393353	0.950243
O	O	1.0	0.249230	0.244190	0.966465
O	O	1.0	0.248944	0.893467	0.924767
O	O	1.0	0.974258	0.499611	0.075955
O	O	1.0	0.524394	0.638339	0.034368
O	O	1.0	0.974217	0.638473	0.034367
O	O	1.0	0.523911	0.499431	0.075953
O	O	1.0	0.023923	0.999411	0.048943
O	O	1.0	0.474173	0.138349	0.007282
O	O	1.0	0.024417	0.138207	0.007294
O	O	1.0	0.474414	0.999576	0.048944
O	O	1.0	0.974222	0.499518	0.159407
O	O	1.0	0.524523	0.638341	0.117681
O	O	1.0	0.974214	0.638442	0.117685
O	O	1.0	0.523985	0.499393	0.159417
O	O	1.0	0.024345	0.999215	0.132308
O	O	1.0	0.474214	0.138398	0.090617
O	O	1.0	0.024364	0.138325	0.090612
O	O	1.0	0.473705	0.999434	0.132310
O	O	1.0	0.948005	0.446711	0.243712
O	O	1.0	0.527053	0.638004	0.200544
O	O	1.0	0.975084	0.637970	0.200988
O	O	1.0	0.534196	0.563513	0.243450
O	O	1.0	0.024259	0.999909	0.215280
O	O	1.0	0.474160	0.138265	0.173903
O	O	1.0	0.024446	0.138132	0.173909
O	O	1.0	0.475428	0.000798	0.215035
O	O	1.0	0.024004	0.808761	0.326137
O	O	1.0	0.474865	0.668695	0.284378
O	O	1.0	0.025237	0.665085	0.284409
O	O	1.0	0.474428	0.808901	0.326128
O	O	1.0	0.973943	0.309531	0.298576
O	O	1.0	0.038539	0.097267	0.256768
O	O	1.0	0.412833	0.936702	0.252497
O	O	1.0	0.524906	0.310171	0.298891
O	O	1.0	0.024252	0.808991	0.409360
O	O	1.0	0.474176	0.670512	0.367692
O	O	1.0	0.024544	0.670340	0.367687
O	O	1.0	0.474309	0.809127	0.409364
O	O	1.0	0.974442	0.309328	0.382304
O	O	1.0	0.524131	0.170403	0.340597
O	O	1.0	0.974029	0.170671	0.340584
O	O	1.0	0.524334	0.309323	0.382304
O	O	1.0	0.024262	0.808993	0.492722
O	O	1.0	0.474348	0.670332	0.451055
O	O	1.0	0.024148	0.670077	0.451056
O	O	1.0	0.474306	0.809171	0.492716
O	O	1.0	0.974284	0.309198	0.465601
O	O	1.0	0.524094	0.170338	0.423966
O	O	1.0	0.974054	0.170564	0.423963
O	O	1.0	0.524606	0.309067	0.465602
O	O	1.0	0.024260	0.808989	0.576026
O	O	1.0	0.474164	0.670550	0.534391
O	O	1.0	0.024484	0.670339	0.534394
O	O	1.0	0.474258	0.809151	0.576030
O	O	1.0	0.974483	0.309310	0.548937
O	O	1.0	0.524091	0.170334	0.507276
O	O	1.0	0.974079	0.170558	0.507281
O	O	1.0	0.524306	0.309276	0.548942
O	O	1.0	0.024237	0.809024	0.659420
O	O	1.0	0.474258	0.670354	0.617690
O	O	1.0	0.024161	0.670075	0.617692
O	O	1.0	0.474306	0.809172	0.659414
O	O	1.0	0.974276	0.309233	0.632306
O	O	1.0	0.524084	0.170351	0.590630
O	O	1.0	0.974097	0.170568	0.590626
O	O	1.0	0.524646	0.309049	0.632304
O	O	1.0	0.067765	0.860676	0.743956
O	O	1.0	0.472426	0.670565	0.700751
O	O	1.0	0.023879	0.671014	0.700964
O	O	1.0	0.480031	0.742324	0.743640
O	O	1.0	0.974308	0.308786	0.715330
O	O	1.0	0.524114	0.170405	0.673894
O	O	1.0	0.974070	0.170666	0.673902
O	O	1.0	0.523916	0.308788	0.715078
O	O	1.0	0.974545	0.499926	0.826169
O	O	1.0	0.525193	0.639476	0.784337
O	O	1.0	0.975313	0.642292	0.784300
O	O	1.0	0.523735	0.499682	0.826155
O	O	1.0	0.024703	0.999005	0.798615
O	O	1.0	0.979506	0.207795	0.756866
O	O	1.0	0.602780	0.365855	0.752848
O	O	1.0	0.473367	0.998233	0.798872
O	O	1.0	0.974219	0.499619	0.909353
O	O	1.0	0.524433	0.638380	0.867684
O	O	1.0	0.974196	0.638502	0.867687
O	O	1.0	0.523960	0.499440	0.909340
O	O	1.0	0.023997	0.999416	0.882302
O	O	1.0	0.474059	0.138259	0.840627
O	O	1.0	0.024466	0.138084	0.840625
O	O	1.0	0.474401	0.999555	0.882304
O	O	1.0	0.974175	0.499493	0.992726
O	O	1.0	0.524516	0.638318	0.951054
O	O	1.0	0.974215	0.638427	0.951056
O	O	1.0	0.523978	0.499358	0.992740
O	O	1.0	0.024320	0.999273	0.965629
O	O	1.0	0.474167	0.138388	0.924006
O	O	1.0	0.024469	0.138272	0.924006
O	O	1.0	0.473716	0.999478	0.965629

