#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:27:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1242 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001495.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_20001495
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                90.63506538
_cell_angle_beta                 89.54529849
_cell_angle_gamma                119.65097040
_cell_formula_units_Z            2
_cell_length_a                   6.01361809
_cell_length_b                   6.06837659
_cell_length_c                   8.65325177
_cell_volume                     274.414
_cod_data_source_file            0746.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        274.414243557
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001495
_tcod_source_structure_database_id 0746
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0746
_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 0.070325 0.802306 0.247672 1
Sn Sn2 1 0.930011 0.197487 0.752480 1
C C3 1 0.879348 0.945954 0.547449 1
C C4 1 0.120991 0.053855 0.452669 1
C C5 1 0.011130 0.128882 0.994219 1
C C6 1 0.989190 0.870924 0.005914 1
Cl Cl7 1 0.252868 0.629300 0.680624 1
Cl Cl8 1 0.747477 0.370498 0.319536 1
Cl Cl9 1 0.574287 0.286620 0.785362 1
Cl Cl10 1 0.426053 0.713176 0.214778 1
H H11 1 0.797778 0.713312 0.983125 1
H H12 1 0.202564 0.286499 0.017003 1
H H13 1 0.174751 0.236097 0.399906 1
H H14 1 0.825589 0.763668 0.600232 1
H H15 1 0.129958 0.849745 0.936249 1
H H16 1 0.870380 0.150054 0.063874 1
H H17 1 0.284574 0.065272 0.513222 1
H H18 1 0.715781 0.934497 0.486912 1
