# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1052334'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;


_pd_phase_name                   'New structure'
_cell_length_a                   12.17024
_cell_length_b                   3.80126
_cell_length_c                   17.98410
_cell_angle_alpha                90
_cell_angle_beta                 90.01400
_cell_angle_gamma                90.00600
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.199990 0.937270 0.342670 Biso 1.000000 O
O2 1.0 0.040960 0.934380 0.989070 Biso 1.000000 O
O3 1.0 0.233050 0.936490 0.113330 Biso 1.000000 O
O4 1.0 0.071770 0.936460 0.212540 Biso 1.000000 O
O5 1.0 0.385430 0.936420 0.243430 Biso 1.000000 O
O6 1.0 0.700500 0.437820 0.342130 Biso 1.000000 O
O7 1.0 0.539920 0.437190 0.989060 Biso 1.000000 O
O8 1.0 0.733270 0.437140 0.113320 Biso 1.000000 O
O9 1.0 0.571580 0.437720 0.212100 Biso 1.000000 O
O10 1.0 0.885670 0.437710 0.243350 Biso 1.000000 O
O11 1.0 0.784870 0.935500 0.991890 Biso 1.000000 O
O12 1.0 0.944810 0.938190 0.345460 Biso 1.000000 O
O13 1.0 0.752780 0.937440 0.220970 Biso 1.000000 O
O14 1.0 0.914130 0.937890 0.122090 Biso 1.000000 O
O15 1.0 0.600300 0.937030 0.090830 Biso 1.000000 O
O16 1.0 0.284980 0.436910 0.991900 Biso 1.000000 O
O17 1.0 0.445040 0.436070 0.345050 Biso 1.000000 O
O18 1.0 0.252610 0.436550 0.221210 Biso 1.000000 O
O19 1.0 0.413930 0.435550 0.121900 Biso 1.000000 O
O20 1.0 0.099990 0.436180 0.091300 Biso 1.000000 O
O21 1.0 0.232090 0.934410 0.720990 Biso 1.000000 O
O22 1.0 0.070370 0.934360 0.622230 Biso 1.000000 O
O23 1.0 0.384360 0.934920 0.590740 Biso 1.000000 O
O24 1.0 0.732110 0.435470 0.721030 Biso 1.000000 O
O25 1.0 0.570440 0.434970 0.621890 Biso 1.000000 O
O26 1.0 0.884170 0.435480 0.590870 Biso 1.000000 O
O27 1.0 0.751360 0.935420 0.613220 Biso 1.000000 O
O28 1.0 0.251500 0.435220 0.613210 Biso 1.000000 O
O29 1.0 0.413050 0.434580 0.712270 Biso 1.000000 O
O30 1.0 0.099200 0.434080 0.743610 Biso 1.000000 O
O31 1.0 0.913010 0.935370 0.712340 Biso 1.000000 O
O32 1.0 0.599210 0.935770 0.743360 Biso 1.000000 O
O33 1.0 0.943830 0.936500 0.489250 Biso 1.000000 O
O34 1.0 0.699270 0.435580 0.491640 Biso 1.000000 O
O35 1.0 0.443890 0.435010 0.488760 Biso 1.000000 O
O36 1.0 0.199310 0.938960 0.492210 Biso 1.000000 O
O37 1.0 0.540410 0.436700 0.845270 Biso 1.000000 O
O38 1.0 0.284310 0.436730 0.842200 Biso 1.000000 O
O39 1.0 0.039230 0.933090 0.845180 Biso 1.000000 O
O40 1.0 0.784540 0.935580 0.842290 Biso 1.000000 O
O41 1.0 0.566600 0.935360 0.416770 Biso 1.000000 O
O42 1.0 0.417890 0.938050 0.916390 Biso 1.000000 O
O43 1.0 0.917960 0.433140 0.917490 Biso 1.000000 O
O44 1.0 0.066580 0.438790 0.418080 Biso 1.000000 O
Ti1 1.0 0.220430 0.936580 0.242140 Biso 1.000000 Ti
Ti2 1.0 0.061160 0.936410 0.090190 Biso 1.000000 Ti
Ti3 1.0 0.720740 0.437150 0.241470 Biso 1.000000 Ti
Ti4 1.0 0.561120 0.436590 0.090090 Biso 1.000000 Ti
Ti5 1.0 0.765380 0.936970 0.092390 Biso 1.000000 Ti
Ti6 1.0 0.924660 0.937570 0.244200 Biso 1.000000 Ti
Ti7 1.0 0.264930 0.436730 0.092460 Biso 1.000000 Ti
Ti8 1.0 0.424480 0.436420 0.243820 Biso 1.000000 Ti
Ti9 1.0 0.219220 0.935670 0.592650 Biso 1.000000 Ti
Ti10 1.0 0.060090 0.934430 0.744080 Biso 1.000000 Ti
Ti11 1.0 0.719130 0.435380 0.592140 Biso 1.000000 Ti
Ti12 1.0 0.560280 0.435750 0.744080 Biso 1.000000 Ti
Ti13 1.0 0.264340 0.434490 0.741700 Biso 1.000000 Ti
Ti14 1.0 0.423460 0.434790 0.589920 Biso 1.000000 Ti
Ti15 1.0 0.764070 0.935210 0.741780 Biso 1.000000 Ti
Ti16 1.0 0.923100 0.935270 0.590280 Biso 1.000000 Ti
Ti17 1.0 0.583620 0.451340 0.416190 Biso 1.000000 Ti
Ti18 1.0 0.400870 0.427630 0.916790 Biso 1.000000 Ti
Ti19 1.0 0.900970 0.944600 0.916860 Biso 1.000000 Ti
Ti20 1.0 0.083250 0.934650 0.417320 Biso 1.000000 Ti
Ca1 1.0 0.871950 0.436140 0.417550 Biso 1.000000 Ca
Ca2 1.0 0.371790 0.938570 0.417690 Biso 1.000000 Ca
Ca3 1.0 0.612610 0.934980 0.917220 Biso 1.000000 Ca
Ca4 1.0 0.112620 0.435390 0.917210 Biso 1.000000 Ca
_chemical_name_systematic        CaTi5O11
_chemical_name_common            Ca:TiO2-B
