#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:06:39 +0200 (Mon, 07 Mar 2016) $
#$Revision: 882 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001138.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_20001138
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                68.59722529
_cell_angle_beta                 88.13010702
_cell_angle_gamma                87.04090150
_cell_formula_units_Z            1
_cell_length_a                   4.79132000
_cell_length_b                   5.96530257
_cell_length_c                   6.28209220
_cell_volume                     166.929
_cod_data_source_file            0361.cif
_cod_data_source_block           SnH8C5O4
_cod_original_cell_volume        166.929155443
_cod_chemical_formula_sum_orig   'Sn1 H8 C5 O4'
_tcod_database_code              20001138
_tcod_source_structure_database_id 0361
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0361
_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 0.435784 0.278285 0.292848 1
C C2 1 0.194542 0.856707 0.908690 1
C C3 1 0.818750 0.772604 0.418822 1
C C4 1 0.816124 0.404004 0.786669 1
C C5 1 0.682977 0.651153 0.652530 1
H H6 1 0.711829 0.766982 0.749605 1
H H7 1 0.462412 0.633101 0.630586 1
H H8 1 0.248884 0.379881 0.316779 1
H H9 1 0.598291 0.402527 0.206940 1
H H10 1 0.509496 0.155177 0.458454 1
H H11 1 0.195436 0.961691 0.726616 1
H H12 1 0.986000 0.804451 0.971806 1
H H13 1 0.336961 0.701210 0.951183 1
O O14 1 0.060629 0.856501 0.409936 1
O O15 1 0.678056 0.789066 0.243904 1
O O16 1 0.675091 0.217745 0.819886 1
O O17 1 0.061798 0.398777 0.862401 1
Sn Sn18 1 0.323195 0.072337 0.089255 1
