#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:28:01 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1244 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001497.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_20001497
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(CCl)2
_chemical_formula_sum            'C4 H8 Cl4 Sn2'
_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                76.73399326
_cell_angle_beta                 76.83328423
_cell_angle_gamma                68.69911458
_cell_formula_units_Z            2
_cell_length_a                   4.60952141
_cell_length_b                   6.26787114
_cell_length_c                   10.03213605
_cell_volume                     259.485
_cod_data_source_file            0749.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        259.485491524
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001497
_tcod_source_structure_database_id 0749
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0749
_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
Sn Sn1 1 0.986743 0.789536 0.268398 1
Sn Sn2 1 0.014824 0.285810 0.767568 1
C C3 1 0.884453 0.479633 0.556737 1
C C4 1 0.117124 0.595704 0.479221 1
C C5 1 0.867237 0.091140 0.978065 1
C C6 1 0.134410 0.984137 0.057885 1
Cl Cl7 1 0.557485 0.017964 0.695490 1
Cl Cl8 1 0.444083 0.057406 0.340438 1
Cl Cl9 1 0.218865 0.554295 0.840442 1
Cl Cl10 1 0.782742 0.521023 0.195527 1
H H11 1 0.331139 0.846929 0.013107 1
H H12 1 0.670487 0.228327 0.022860 1
H H13 1 0.122617 0.735062 0.525693 1
H H14 1 0.878965 0.340277 0.510277 1
H H15 1 0.214139 0.107668 0.087464 1
H H16 1 0.787528 0.967598 0.948482 1
H H17 1 0.352953 0.477823 0.450045 1
H H18 1 0.648626 0.597518 0.585921 1
