#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:20:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 935 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001191.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_20001191
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                56.63387494
_cell_angle_beta                 82.03779532
_cell_angle_gamma                80.77306547
_cell_formula_units_Z            1
_cell_length_a                   4.93427595
_cell_length_b                   6.71096450
_cell_length_c                   5.91796626
_cell_volume                     161.247
_cod_data_source_file            0415.cif
_cod_data_source_block           TiH8C5O4
_cod_original_cell_volume        161.246539776
_cod_chemical_formula_sum_orig   'Ti1 H8 C5 O4'
_tcod_database_code              20001191
_tcod_source_structure_database_id 0415
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0415
_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 0.520133 0.863138 0.092759 1
C C2 1 0.831934 0.186392 0.288770 1
C C3 1 0.155296 0.457738 0.439457 1
C C4 1 0.247789 0.595632 0.752458 1
C C5 1 0.255935 0.395346 0.704994 1
H H6 1 0.505547 0.857004 0.280846 1
H H7 1 0.666097 0.989849 0.946300 1
H H8 1 0.733654 0.082966 0.491120 1
H H9 1 0.765480 0.132900 0.161930 1
H H10 1 0.055438 0.149783 0.299572 1
H H11 1 0.320187 0.913292 0.005945 1
H H12 1 0.127826 0.262691 0.868468 1
H H13 1 0.467535 0.317373 0.717838 1
O O14 1 0.478855 0.661043 0.748443 1
O O15 1 0.902452 0.518068 0.395638 1
O O16 1 0.335933 0.430748 0.277952 1
O O17 1 0.019545 0.684088 0.809463 1
Ti Ti18 1 0.692857 0.564804 0.068900 1
