#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:14:02 +0200 (Mon, 07 Mar 2016) $
#$Revision: 911 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001167.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_20001167
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     SnH8C5O6
_chemical_formula_sum            'C5 H8 O6 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                99.44502533
_cell_angle_beta                 93.17444527
_cell_angle_gamma                82.31115532
_cell_formula_units_Z            1
_cell_length_a                   4.68193970
_cell_length_b                   5.51962151
_cell_length_c                   6.74226337
_cell_volume                     170.230
_cod_data_source_file            0391.cif
_cod_data_source_block           SnH8C5O6
_cod_original_cell_volume        170.230282676
_cod_chemical_formula_sum_orig   'Sn1 H8 C5 O6'
_tcod_database_code              20001167
_tcod_source_structure_database_id 0391
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0391
_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 0.552163 0.459545 0.903019 1
C C2 1 0.683672 0.847108 0.378682 1
C C3 1 0.449948 0.362787 0.077614 1
C C4 1 0.631881 0.112424 0.097333 1
C C5 1 0.487667 0.997938 0.250587 1
H H6 1 0.365886 0.140930 0.355776 1
H H7 1 0.324461 0.884523 0.177889 1
H H8 1 0.640652 0.993011 0.952127 1
H H9 1 0.851489 0.142624 0.145720 1
H H10 1 0.475141 0.488875 0.217667 1
H H11 1 0.222669 0.339979 0.052189 1
H H12 1 0.294399 0.940741 0.721708 1
H H13 1 0.986633 0.160268 0.591254 1
O O14 1 0.104544 0.940323 0.776991 1
O O15 1 0.937627 0.276725 0.494001 1
O O16 1 0.409176 0.439796 0.734734 1
O O17 1 0.798831 0.543247 0.920139 1
O O18 1 0.580643 0.812046 0.547509 1
O O19 1 0.940778 0.748997 0.339564 1
Sn Sn20 1 0.980429 0.609596 0.649372 1
