#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:03:58 +0200 (Mon, 07 Mar 2016) $
#$Revision: 871 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001127.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_20001127
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                107.24503097
_cell_angle_beta                 90.18571687
_cell_angle_gamma                99.99598887
_cell_formula_units_Z            1
_cell_length_a                   4.57749857
_cell_length_b                   5.74244578
_cell_length_c                   6.58401187
_cell_volume                     162.503
_cod_data_source_file            0350.cif
_cod_data_source_block           SnH8C5O4
_cod_original_cell_volume        162.502843565
_cod_chemical_formula_sum_orig   'Sn1 H8 C5 O4'
_tcod_database_code              20001127
_tcod_source_structure_database_id 0350
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0350
_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 0.352844 0.384615 0.745504 1
C C2 1 0.241903 0.919080 0.105295 1
C C3 1 0.782695 0.390723 0.275097 1
C C4 1 0.813807 0.788780 0.566104 1
C C5 1 0.630957 0.612745 0.373837 1
H H6 1 0.615019 0.718712 0.262657 1
H H7 1 0.407284 0.552891 0.416409 1
H H8 1 0.179550 0.457295 0.684105 1
H H9 1 0.474577 0.280914 0.619125 1
H H10 1 0.505321 0.529370 0.861089 1
H H11 1 0.078117 0.748389 0.068135 1
H H12 1 0.232362 0.030156 0.269269 1
H H13 1 0.463046 0.880631 0.069565 1
O O14 1 0.857435 0.371220 0.077902 1
O O15 1 0.823277 0.246012 0.375564 1
O O16 1 0.698840 0.930993 0.724789 1
O O17 1 0.094898 0.804323 0.572189 1
Sn Sn18 1 0.140610 0.123095 0.895984 1
