#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:20:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 934 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001190.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_20001190
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                116.53322686
_cell_angle_beta                 109.57668230
_cell_angle_gamma                92.18494635
_cell_formula_units_Z            1
_cell_length_a                   4.92356058
_cell_length_b                   5.43778629
_cell_length_c                   6.07930239
_cell_volume                     133.754
_cod_data_source_file            0414.cif
_cod_data_source_block           TiH6(CO)4
_cod_original_cell_volume        133.753670947
_cod_chemical_formula_sum_orig   'Ti1 H6 C4 O4'
_tcod_database_code              20001190
_tcod_source_structure_database_id 0414
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0414
_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 0.476591 0.841973 0.943833 1
C C2 1 0.067263 0.364550 0.105873 1
C C3 1 0.886124 0.935457 0.516817 1
C C4 1 0.827984 0.215416 0.533476 1
H H5 1 0.674014 0.767727 0.017026 1
H H6 1 0.537458 0.059764 0.991350 1
H H7 1 0.316316 0.817745 0.023801 1
H H8 1 0.202836 0.426858 0.021201 1
H H9 1 0.047130 0.141283 0.047617 1
H H10 1 0.850999 0.414404 0.052537 1
O O11 1 0.131048 0.885505 0.514997 1
O O12 1 0.679483 0.767948 0.503003 1
O O13 1 0.029436 0.373887 0.544477 1
O O14 1 0.577089 0.271627 0.536648 1
Ti Ti15 1 0.366041 0.569383 0.521573 1
