#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:16:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 921 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001177.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_20001177
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(C2O3)2
_chemical_formula_sum            'C4 H6 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                82.29089517
_cell_angle_beta                 83.94482993
_cell_angle_gamma                79.06364206
_cell_formula_units_Z            1
_cell_length_a                   4.84968797
_cell_length_b                   5.23161475
_cell_length_c                   6.21098579
_cell_volume                     152.803
_cod_data_source_file            0401.cif
_cod_data_source_block           SnH6(C2O3)2
_cod_original_cell_volume        152.803298166
_cod_chemical_formula_sum_orig   'Sn1 H6 C4 O6'
_tcod_database_code              20001177
_tcod_source_structure_database_id 0401
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0401
_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 0.465816 0.149767 0.486686 1
C C2 1 0.560217 0.492516 0.898754 1
C C3 1 0.597636 0.298571 0.292397 1
C C4 1 0.428321 0.343821 0.093079 1
H H5 1 0.405693 0.156192 0.043019 1
H H6 1 0.216984 0.453546 0.127486 1
H H7 1 0.620155 0.486209 0.342502 1
H H8 1 0.809027 0.188955 0.257981 1
H H9 1 0.012134 0.155233 0.940240 1
H H10 1 0.013824 0.487007 0.445278 1
O O11 1 0.040544 0.964180 0.969995 1
O O12 1 0.985419 0.678045 0.415473 1
O O13 1 0.603005 0.060374 0.653778 1
O O14 1 0.205693 0.125618 0.485748 1
O O15 1 0.820377 0.516573 0.899680 1
O O16 1 0.423045 0.581934 0.731652 1
Sn Sn17 1 0.012988 0.821126 0.692702 1
