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                  70.16238(0)
_cell_length_b                   8.04143(0)
_cell_length_c                   5.04345(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0010(0)

_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	0.27177	0.45273	0.25000
Ca	Ca	1	0.31342	0.78232	0.25000
Ca	Ca	1	0.27008	0.95279	0.75000
Ca	Ca	1	0.31176	0.28248	0.75000
Ca	Ca	1	0.18845	0.45217	0.25000
Ca	Ca	1	0.23012	0.78241	0.25000
Ca	Ca	1	0.18677	0.95329	0.75000
Ca	Ca	1	0.22839	0.28227	0.75000
Ca	Ca	1	0.10526	0.43497	0.25000
Ca	Ca	1	0.14721	0.78366	0.25000
Ca	Ca	1	0.10358	0.96692	0.75000
Ca	Ca	1	0.14631	0.28228	0.75000
Ca	Ca	1	0.06253	0.11809	0.25000
Ca	Ca	1	0.97999	0.11790	0.25000
Ca	Ca	1	0.06163	0.61660	0.75000
Ca	Ca	1	0.97824	0.61746	0.75000
Ca	Ca	1	0.89644	0.11777	0.25000
Ca	Ca	1	0.02193	0.44705	0.25000
Ca	Ca	1	0.93813	0.44741	0.25000
Ca	Ca	1	0.89476	0.61774	0.75000
Ca	Ca	1	0.02023	0.94793	0.75000
Ca	Ca	1	0.93645	0.94741	0.75000
Ca	Ca	1	0.81311	0.11775	0.25000
Ca	Ca	1	0.85476	0.44745	0.25000
Ca	Ca	1	0.81139	0.61765	0.75000
Ca	Ca	1	0.85308	0.94732	0.75000
Ca	Ca	1	0.72976	0.11774	0.25000
Ca	Ca	1	0.77142	0.44732	0.25000
Ca	Ca	1	0.72808	0.61783	0.75000
Ca	Ca	1	0.76974	0.94742	0.75000
Ca	Ca	1	0.64685	0.11655	0.25000
Ca	Ca	1	0.68814	0.44802	0.25000
Ca	Ca	1	0.64596	0.61785	0.75000
Ca	Ca	1	0.68641	0.94681	0.75000
Ca	Ca	1	0.60491	0.46521	0.25000
Ca	Ca	1	0.60323	0.93317	0.75000
Ca	Ca	1	0.52175	0.45325	0.25000
Ca	Ca	1	0.56219	0.78203	0.25000
Ca	Ca	1	0.52005	0.95224	0.75000
Ca	Ca	1	0.56130	0.28347	0.75000
Ca	Ca	1	0.43844	0.45281	0.25000
Ca	Ca	1	0.48012	0.78235	0.25000
Ca	Ca	1	0.43676	0.95270	0.75000
Ca	Ca	1	0.47842	0.28250	0.75000
Ca	Ca	1	0.35511	0.45272	0.25000
Ca	Ca	1	0.39676	0.78243	0.25000
Ca	Ca	1	0.35339	0.95273	0.75000
Ca	Ca	1	0.39508	0.28229	0.75000
C	C	1	0.25725	0.60453	0.75000
C	C	1	0.29889	0.63045	0.75000
C	C	1	0.28464	0.10454	0.25000
C	C	1	0.32631	0.13079	0.25000
C	C	1	0.17384	0.60460	0.75000
C	C	1	0.21555	0.63048	0.75000
C	C	1	0.20131	0.10413	0.25000
C	C	1	0.24296	0.13050	0.25000
C	C	1	0.13168	0.63110	0.75000
C	C	1	0.12085	0.09875	0.25000
C	C	1	0.16007	0.13070	0.25000
C	C	1	0.04878	0.26948	0.75000
C	C	1	0.96530	0.26916	0.75000
C	C	1	0.08800	0.30169	0.75000
C	C	1	0.07716	0.76909	0.25000
C	C	1	0.99284	0.76909	0.25000
C	C	1	0.88190	0.26966	0.75000
C	C	1	0.00742	0.29595	0.75000
C	C	1	0.92360	0.29570	0.75000
C	C	1	0.90930	0.76953	0.25000
C	C	1	0.03497	0.79559	0.25000
C	C	1	0.95103	0.79560	0.25000
C	C	1	0.79852	0.26924	0.75000
C	C	1	0.84020	0.29554	0.75000
C	C	1	0.82599	0.76926	0.25000
C	C	1	0.86766	0.79583	0.25000
C	C	1	0.71522	0.26969	0.75000
C	C	1	0.75690	0.29575	0.75000
C	C	1	0.74263	0.76957	0.25000
C	C	1	0.78432	0.79552	0.25000
C	C	1	0.63130	0.26888	0.75000
C	C	1	0.67353	0.29527	0.75000
C	C	1	0.65971	0.76918	0.25000
C	C	1	0.70098	0.79591	0.25000
C	C	1	0.58768	0.59832	0.75000
C	C	1	0.62048	0.80155	0.25000
C	C	1	0.50719	0.60415	0.75000
C	C	1	0.54849	0.63059	0.75000
C	C	1	0.53468	0.10448	0.25000
C	C	1	0.57679	0.13038	0.25000
C	C	1	0.42392	0.60453	0.75000
C	C	1	0.46557	0.63042	0.75000
C	C	1	0.45132	0.10446	0.25000
C	C	1	0.49300	0.13072	0.25000
C	C	1	0.34054	0.60424	0.75000
C	C	1	0.38221	0.63051	0.75000
C	C	1	0.36797	0.10423	0.25000
C	C	1	0.40964	0.13059	0.25000
O	O	1	0.25807	0.44186	0.75000
O	O	1	0.29977	0.79311	0.75000
O	O	1	0.28377	0.94197	0.25000
O	O	1	0.32541	0.29347	0.25000
O	O	1	0.17498	0.44219	0.75000
O	O	1	0.21649	0.79320	0.75000
O	O	1	0.20043	0.94145	0.25000
O	O	1	0.24209	0.29317	0.25000
O	O	1	0.13245	0.79438	0.75000
O	O	1	0.11614	0.94032	0.25000
O	O	1	0.15924	0.29320	0.25000
O	O	1	0.04962	0.10693	0.75000
O	O	1	0.96623	0.10648	0.75000
O	O	1	0.09274	0.46003	0.75000
O	O	1	0.07635	0.60574	0.25000
O	O	1	0.99189	0.60627	0.25000
O	O	1	0.88276	0.10695	0.75000
O	O	1	0.00829	0.45872	0.75000
O	O	1	0.92444	0.45836	0.75000
O	O	1	0.90846	0.60689	0.25000
O	O	1	0.03393	0.95790	0.25000
O	O	1	0.95014	0.95832	0.25000
O	O	1	0.79943	0.10655	0.75000
O	O	1	0.84113	0.45826	0.75000
O	O	1	0.82506	0.60657	0.25000
O	O	1	0.86676	0.95847	0.25000
O	O	1	0.71604	0.10697	0.75000
O	O	1	0.75775	0.45837	0.75000
O	O	1	0.74177	0.60693	0.25000
O	O	1	0.78341	0.95823	0.25000
O	O	1	0.63211	0.10558	0.75000
O	O	1	0.67461	0.45780	0.75000
O	O	1	0.65889	0.60668	0.25000
O	O	1	0.70011	0.95847	0.25000
O	O	1	0.59242	0.43987	0.75000
O	O	1	0.61575	0.95996	0.25000
O	O	1	0.50816	0.44141	0.75000
O	O	1	0.54926	0.79301	0.75000
O	O	1	0.53356	0.94214	0.25000
O	O	1	0.57607	0.29382	0.25000
O	O	1	0.42476	0.44188	0.75000
O	O	1	0.46644	0.79307	0.75000
O	O	1	0.45047	0.94185	0.25000
O	O	1	0.49210	0.29339	0.25000
O	O	1	0.34152	0.44148	0.75000
O	O	1	0.38315	0.79324	0.75000
O	O	1	0.36702	0.94156	0.25000
O	O	1	0.40875	0.29324	0.25000
O	O	1	0.25748	0.68702	0.52439
O	O	1	0.29906	0.54760	0.97521
O	O	1	0.29906	0.54760	0.52479
O	O	1	0.25748	0.68702	0.97561
O	O	1	0.28446	0.18711	0.47548
O	O	1	0.32616	0.04794	0.02472
O	O	1	0.32616	0.04794	0.47528
O	O	1	0.28446	0.18711	0.02452
O	O	1	0.17389	0.68712	0.52450
O	O	1	0.21568	0.54787	0.97548
O	O	1	0.21568	0.54787	0.52452
O	O	1	0.17389	0.68712	0.97550
O	O	1	0.20114	0.18711	0.47502
O	O	1	0.24276	0.04767	0.02483
O	O	1	0.24276	0.04767	0.47517
O	O	1	0.20114	0.18711	0.02499
O	O	1	0.13194	0.54949	0.97594
O	O	1	0.13194	0.54949	0.52406
O	O	1	0.12231	0.17867	0.47547
O	O	1	0.15987	0.04670	0.02551
O	O	1	0.15987	0.04670	0.47449
O	O	1	0.12231	0.17867	0.02453
O	O	1	0.04897	0.35325	0.52533
O	O	1	0.96547	0.35191	0.52477
O	O	1	0.08652	0.22204	0.97570
O	O	1	0.08652	0.22204	0.52430
O	O	1	0.04897	0.35325	0.97467
O	O	1	0.96547	0.35191	0.97524
O	O	1	0.07693	0.85053	0.47589
O	O	1	0.99273	0.85188	0.47546
O	O	1	0.07693	0.85053	0.02411
O	O	1	0.99273	0.85188	0.02454
O	O	1	0.88208	0.35234	0.52436
O	O	1	0.00756	0.21306	0.97540
O	O	1	0.92377	0.21294	0.97522
O	O	1	0.00756	0.21306	0.52460
O	O	1	0.92377	0.21294	0.52478
O	O	1	0.88208	0.35234	0.97564
O	O	1	0.90910	0.85227	0.47544
O	O	1	0.03484	0.71306	0.02468
O	O	1	0.95086	0.71282	0.02460
O	O	1	0.03484	0.71306	0.47532
O	O	1	0.95086	0.71282	0.47540
O	O	1	0.90910	0.85227	0.02456
O	O	1	0.79868	0.35199	0.52481
O	O	1	0.84035	0.21273	0.97524
O	O	1	0.84035	0.21273	0.52476
O	O	1	0.79868	0.35199	0.97519
O	O	1	0.82585	0.85191	0.47539
O	O	1	0.86749	0.71309	0.02493
O	O	1	0.86749	0.71309	0.47507
O	O	1	0.82585	0.85191	0.02461
O	O	1	0.71543	0.35238	0.52440
O	O	1	0.75706	0.21300	0.97523
O	O	1	0.75706	0.21300	0.52477
O	O	1	0.71543	0.35238	0.97560
O	O	1	0.74241	0.85232	0.47543
O	O	1	0.78415	0.71276	0.02470
O	O	1	0.78415	0.71276	0.47530
O	O	1	0.74241	0.85232	0.02457
O	O	1	0.63152	0.35025	0.52386
O	O	1	0.67361	0.21267	0.97526
O	O	1	0.67361	0.21267	0.52474
O	O	1	0.63152	0.35025	0.97614
O	O	1	0.65953	0.85297	0.47444
O	O	1	0.70081	0.71311	0.02500
O	O	1	0.70081	0.71311	0.47500
O	O	1	0.65953	0.85297	0.02556
O	O	1	0.58621	0.67813	0.52446
O	O	1	0.58621	0.67813	0.97554
O	O	1	0.62196	0.72180	0.02412
O	O	1	0.62196	0.72180	0.47588
O	O	1	0.50731	0.68694	0.52457
O	O	1	0.54869	0.54679	0.97457
O	O	1	0.54869	0.54679	0.52543
O	O	1	0.50731	0.68694	0.97543
O	O	1	0.53459	0.18712	0.47511
O	O	1	0.57651	0.04888	0.02410
O	O	1	0.57651	0.04888	0.47590
O	O	1	0.53459	0.18712	0.02489
O	O	1	0.42412	0.68703	0.52431
O	O	1	0.46576	0.54755	0.97517
O	O	1	0.46576	0.54755	0.52483
O	O	1	0.42412	0.68703	0.97569
O	O	1	0.45113	0.18707	0.47550
O	O	1	0.49285	0.04792	0.02471
O	O	1	0.49285	0.04792	0.47529
O	O	1	0.45113	0.18707	0.02450
O	O	1	0.34064	0.68704	0.52453
O	O	1	0.38237	0.54790	0.97546
O	O	1	0.38237	0.54790	0.52454
O	O	1	0.34064	0.68704	0.97548
O	O	1	0.36782	0.18708	0.47507
O	O	1	0.40945	0.04771	0.02488
O	O	1	0.40945	0.04771	0.47512
O	O	1	0.36782	0.18708	0.02493
