#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:44:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 647 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000905.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_20000905
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     H6C7SO
_chemical_formula_sum            'C7 H6 O S'
_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                65.45360767
_cell_angle_beta                 87.61743266
_cell_angle_gamma                74.09475877
_cell_formula_units_Z            1
_cell_length_a                   4.31773266
_cell_length_b                   5.66642226
_cell_length_c                   6.57498245
_cell_volume                     140.243
_cod_data_source_file            0127.cif
_cod_data_source_block           H6C7SO
_cod_original_cell_volume        140.243061904
_cod_chemical_formula_sum_orig   'H6 C7 S1 O1'
_tcod_database_code              20000905
_tcod_source_structure_database_id 0127
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0127
_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 0.348725 0.906166 0.861362 1
C C2 1 0.107561 0.049414 0.680034 1
C C3 1 0.510807 0.649864 0.880104 1
C C4 1 0.083523 0.901743 0.560280 1
C C5 1 0.770363 0.435434 0.053600 1
C C6 1 0.871766 0.968977 0.367630 1
C C7 1 0.627929 0.246632 0.259330 1
H H8 1 0.554453 0.341555 0.374678 1
H H9 1 0.927319 0.311280 0.978820 1
H H10 1 0.958978 0.254770 0.634047 1
H H11 1 0.409226 0.982547 0.975909 1
H H12 1 0.914620 0.530622 0.110452 1
H H13 1 0.414915 0.215763 0.202053 1
O O14 1 0.893200 0.804168 0.282971 1
S S15 1 0.367086 0.583364 0.673220 1
