#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:23:54 +0200 (Mon, 07 Mar 2016) $
#$Revision: 947 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20001202
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     TiH8C5O4
_chemical_formula_sum            'C5 H8 O4 Ti'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                69.80621618
_cell_angle_beta                 86.69939142
_cell_angle_gamma                88.98086816
_cell_formula_units_Z            1
_cell_length_a                   4.48717869
_cell_length_b                   5.92472025
_cell_length_c                   6.05947326
_cell_volume                     150.939
_cod_data_source_file            0426.cif
_cod_data_source_block           TiH8C5O4
_cod_original_cell_volume        150.939318724
_cod_chemical_formula_sum_orig   'Ti1 H8 C5 O4'
_tcod_database_code              20001202
_tcod_source_structure_database_id 0426
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0426
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.686028 0.300400 0.301324 1
C C2 1 0.835659 0.926383 0.867589 1
C C3 1 0.082992 0.432951 0.798234 1
C C4 1 0.116811 0.774314 0.376031 1
C C5 1 0.253954 0.621412 0.601707 1
H H6 1 0.343407 0.746347 0.679465 1
H H7 1 0.452281 0.536759 0.554411 1
H H8 1 0.909089 0.295794 0.365322 1
H H9 1 0.527546 0.210308 0.450331 1
H H10 1 0.611026 0.483916 0.213895 1
H H11 1 0.871670 0.739209 0.972805 1
H H12 1 0.040374 0.007262 0.769132 1
H H13 1 0.663176 0.936979 0.743280 1
O O14 1 0.804772 0.401018 0.801266 1
O O15 1 0.237395 0.300165 0.968635 1
O O16 1 0.310270 0.837424 0.196302 1
O O17 1 0.850885 0.845276 0.363239 1
Ti Ti18 1 0.606409 0.100992 0.079230 1
