#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:06:24 +0200 (Mon, 07 Mar 2016) $
#$Revision: 881 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001137.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_20001137
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(CO)4
_chemical_formula_sum            'C4 H6 O4 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                97.64872017
_cell_angle_beta                 114.16708219
_cell_angle_gamma                99.29139000
_cell_formula_units_Z            1
_cell_length_a                   4.87437102
_cell_length_b                   5.54955295
_cell_length_c                   5.68469234
_cell_volume                     135.025
_cod_data_source_file            0360.cif
_cod_data_source_block           SnH6(CO)4
_cod_original_cell_volume        135.025118011
_cod_chemical_formula_sum_orig   'Sn1 H6 C4 O4'
_tcod_database_code              20001137
_tcod_source_structure_database_id 0360
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0360
_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 0.114846 0.492206 0.075049 1
C C2 1 0.704637 0.885142 0.875045 1
C C3 1 0.068850 0.152570 0.529891 1
C C4 1 0.750757 0.224803 0.420222 1
H H5 1 0.177672 0.313801 0.059807 1
H H6 1 0.874131 0.469347 0.036841 1
H H7 1 0.167650 0.598704 0.945967 1
H H8 1 0.651764 0.778652 0.004105 1
H H9 1 0.945365 0.908025 0.913331 1
H H10 1 0.641771 0.063542 0.890236 1
O O11 1 0.051471 0.919060 0.506527 1
O O12 1 0.314713 0.326902 0.635096 1
O O13 1 0.504911 0.050464 0.314986 1
O O14 1 0.768142 0.458326 0.443619 1
Sn Sn15 1 0.409791 0.688645 0.475047 1
