#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:29:05 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1250 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001502.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_20001502
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                97.90852986
_cell_angle_beta                 98.96940061
_cell_angle_gamma                108.95938476
_cell_formula_units_Z            2
_cell_length_a                   4.48753276
_cell_length_b                   6.74463211
_cell_length_c                   9.72627280
_cell_volume                     269.366
_cod_data_source_file            0755.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        269.366439676
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001502
_tcod_source_structure_database_id 0755
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0755
_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 0.567212 0.780996 0.730600 1
Sn Sn2 1 0.338248 0.245014 0.236882 1
C C3 1 0.395982 0.395259 0.470266 1
C C4 1 0.509308 0.630651 0.497151 1
C C5 1 0.128301 0.053627 0.007525 1
C C6 1 0.776940 0.972271 0.959956 1
Cl Cl7 1 0.641473 0.996154 0.298262 1
Cl Cl8 1 0.263945 0.029912 0.669287 1
Cl Cl9 1 0.840231 0.505410 0.177630 1
Cl Cl10 1 0.064930 0.520496 0.789635 1
H H11 1 0.649032 0.854234 0.016356 1
H H12 1 0.256208 0.171647 0.951114 1
H H13 1 0.749120 0.709644 0.479291 1
H H14 1 0.156142 0.316269 0.488096 1
H H15 1 0.676870 0.097405 0.950315 1
H H16 1 0.228377 0.928497 0.017180 1
H H17 1 0.338476 0.697919 0.448833 1
H H18 1 0.566774 0.327975 0.518601 1
