#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:23:40 +0200 (Mon, 07 Mar 2016) $
#$Revision: 946 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001201.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_20001201
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     TiH6(CO)4
_chemical_formula_sum            'C4 H6 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                63.46945812
_cell_angle_beta                 68.18104274
_cell_angle_gamma                87.81703526
_cell_formula_units_Z            1
_cell_length_a                   4.92380555
_cell_length_b                   5.44044015
_cell_length_c                   6.08910086
_cell_volume                     133.865
_cod_data_source_file            0425.cif
_cod_data_source_block           TiH6(CO)4
_cod_original_cell_volume        133.86543841
_cod_chemical_formula_sum_orig   'Ti1 H6 C4 O4'
_tcod_database_code              20001201
_tcod_source_structure_database_id 0425
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0425
_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 0.476780 0.102121 0.056335 1
C C2 1 0.067228 0.739400 0.894014 1
C C3 1 0.886237 0.582699 0.482555 1
C C4 1 0.827962 0.318801 0.467100 1
H H5 1 0.672970 0.251739 0.982240 1
H H6 1 0.539977 0.932668 0.008063 1
H H7 1 0.314889 0.203803 0.977838 1
H H8 1 0.201412 0.590367 0.977695 1
H H9 1 0.049317 0.903183 0.953644 1
H H10 1 0.849708 0.638552 0.947078 1
O O11 1 0.131126 0.631045 0.484224 1
O O12 1 0.679719 0.736591 0.495634 1
O O13 1 0.029330 0.171094 0.457068 1
O O14 1 0.577247 0.265454 0.464030 1
Ti Ti15 1 0.365909 0.953184 0.478251 1
