#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:16:26 +0200 (Mon, 07 Mar 2016) $
#$Revision: 920 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001176.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_20001176
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     SnH4(CO2)3
_chemical_formula_sum            'C3 H4 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                104.83997944
_cell_angle_beta                 93.13237819
_cell_angle_gamma                90.53882410
_cell_formula_units_Z            1
_cell_length_a                   4.65941603
_cell_length_b                   5.30603144
_cell_length_c                   5.52738288
_cell_volume                     131.859
_cod_data_source_file            0400.cif
_cod_data_source_block           SnH4(CO2)3
_cod_original_cell_volume        131.859317495
_cod_chemical_formula_sum_orig   'Sn1 H4 C3 O6'
_tcod_database_code              20001176
_tcod_source_structure_database_id 0400
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0400
_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 0.841244 0.567668 0.832815 1
C C2 1 0.795513 0.276821 0.383710 1
C C3 1 0.685408 0.346035 0.645709 1
H H4 1 0.726716 0.173424 0.715690 1
H H5 1 0.456923 0.379921 0.638310 1
H H6 1 0.414909 0.598045 0.307203 1
H H7 1 0.240451 0.932003 0.635558 1
O O8 1 0.393812 0.786701 0.374192 1
O O9 1 0.166500 0.054889 0.785240 1
O O10 1 0.113187 0.557914 0.872910 1
O O11 1 0.709150 0.766380 0.954855 1
O O12 1 0.610468 0.263991 0.197460 1
O O13 1 0.059169 0.226174 0.354227 1
Sn Sn14 1 0.293580 0.936938 0.080475 1
