#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:33:25 +0200 (Mon, 07 Mar 2016) $
#$Revision: 765 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001022.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_20001022
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     H2C5SO3
_chemical_formula_sum            'C5 H2 O3 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                75.41427633
_cell_angle_beta                 87.30192139
_cell_angle_gamma                83.75774350
_cell_formula_units_Z            1
_cell_length_a                   3.49524941
_cell_length_b                   5.38615222
_cell_length_c                   6.30940663
_cell_volume                     114.247
_cod_data_source_file            0244.cif
_cod_data_source_block           H2C5SO3
_cod_original_cell_volume        114.246991754
_cod_chemical_formula_sum_orig   'H2 C5 S1 O3'
_tcod_database_code              20001022
_tcod_source_structure_database_id 0244
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0244
_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 0.142919 0.712702 0.619312 1
C C2 1 0.140364 0.910720 0.418720 1
C C3 1 0.957829 0.138026 0.447816 1
C C4 1 0.962638 0.800654 0.787583 1
C C5 1 0.037888 0.443656 0.105200 1
H H6 1 0.273400 0.519355 0.634105 1
H H7 1 0.271774 0.882579 0.267394 1
O O8 1 0.868046 0.382668 0.307863 1
O O9 1 0.871730 0.683685 0.006434 1
O O10 1 0.285683 0.312638 0.030349 1
S S11 1 0.787099 0.122626 0.712216 1
