#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:09:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 894 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001150.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_20001150
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     SnH8C5O4
_chemical_formula_sum            'C5 H8 O4 Sn'
_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                106.93736323
_cell_angle_beta                 91.67679972
_cell_angle_gamma                98.65461455
_cell_formula_units_Z            1
_cell_length_a                   4.77015244
_cell_length_b                   5.72292753
_cell_length_c                   6.41427588
_cell_volume                     165.107
_cod_data_source_file            0373.cif
_cod_data_source_block           SnH8C5O4
_cod_original_cell_volume        165.106663073
_cod_chemical_formula_sum_orig   'Sn1 H8 C5 O4'
_tcod_database_code              20001150
_tcod_source_structure_database_id 0373
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0373
_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 0.388624 0.704274 0.296454 1
C C2 1 0.214352 0.164696 0.903750 1
C C3 1 0.934606 0.551997 0.766096 1
C C4 1 0.843730 0.216896 0.391275 1
C C5 1 0.732831 0.340476 0.608124 1
H H6 1 0.688358 0.198952 0.692282 1
H H7 1 0.532206 0.401103 0.583032 1
H H8 1 0.201003 0.572878 0.301951 1
H H9 1 0.446242 0.833203 0.459496 1
H H10 1 0.562748 0.610343 0.231764 1
H H11 1 0.400438 0.307083 0.933766 1
H H12 1 0.028262 0.242735 0.965132 1
H H13 1 0.176117 0.058480 0.732183 1
O O14 1 0.195880 0.600412 0.736081 1
O O15 1 0.831350 0.677290 0.941231 1
O O16 1 0.700062 0.202488 0.216428 1
O O17 1 0.070940 0.121663 0.393850 1
Sn Sn18 1 0.265615 0.919557 0.093070 1
