#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:09:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 893 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001149.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_20001149
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     SnH6(CO)4
_chemical_formula_sum            'C4 H6 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                71.09353271
_cell_angle_beta                 60.98512922
_cell_angle_gamma                60.76997396
_cell_formula_units_Z            1
_cell_length_a                   5.95743466
_cell_length_b                   5.96959134
_cell_length_c                   5.97969412
_cell_volume                     161.226
_cod_data_source_file            0372.cif
_cod_data_source_block           SnH6(CO)4
_cod_original_cell_volume        161.226266392
_cod_chemical_formula_sum_orig   'Sn1 H6 C4 O4'
_tcod_database_code              20001149
_tcod_source_structure_database_id 0372
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0372
_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 0.019729 0.428927 0.096267 1
C C2 1 0.908236 0.095619 0.759926 1
C C3 1 0.491896 0.031090 0.468957 1
C C4 1 0.493192 0.807115 0.691296 1
H H5 1 0.924622 0.554311 0.959951 1
H H6 1 0.930016 0.286117 0.206248 1
H H7 1 0.988561 0.543330 0.226564 1
H H8 1 0.007523 0.981191 0.602072 1
H H9 1 0.960010 0.263429 0.694237 1
H H10 1 0.966120 0.978074 0.920323 1
O O11 1 0.495742 0.992065 0.273168 1
O O12 1 0.481005 0.841568 0.898195 1
O O13 1 0.476079 0.239371 0.505176 1
O O14 1 0.495205 0.611839 0.652323 1
Sn Sn15 1 0.464015 0.231830 0.892315 1
