#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:26:05 +0200 (Mon, 07 Mar 2016) $
#$Revision: 957 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001212.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_20001212
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                118.26442249
_cell_angle_beta                 113.38961256
_cell_angle_gamma                90.02028259
_cell_formula_units_Z            1
_cell_length_a                   4.98579618
_cell_length_b                   5.60721201
_cell_length_c                   5.91636562
_cell_volume                     130.029
_cod_data_source_file            0436.cif
_cod_data_source_block           TiH6(CO)4
_cod_original_cell_volume        130.029424368
_cod_chemical_formula_sum_orig   'Ti1 H6 C4 O4'
_tcod_database_code              20001212
_tcod_source_structure_database_id 0436
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0436
_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 0.947392 0.078664 0.582687 1
C C2 1 0.098459 0.747849 0.921130 1
C C3 1 0.458570 0.545285 0.359306 1
C C4 1 0.587349 0.437937 0.144323 1
H H5 1 0.914666 0.188106 0.775864 1
H H6 1 0.042533 0.903440 0.570908 1
H H7 1 0.086997 0.218901 0.571618 1
H H8 1 0.003321 0.584179 0.932699 1
H H9 1 0.958809 0.899029 0.932272 1
H H10 1 0.131249 0.664488 0.727992 1
O O11 1 0.403220 0.367870 0.428620 1
O O12 1 0.414944 0.785631 0.446634 1
O O13 1 0.642769 0.191315 0.074991 1
O O14 1 0.630889 0.591070 0.056989 1
Ti Ti15 1 0.522983 0.008828 0.251777 1
