#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:32:27 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1267 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001519.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_20001519
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(CF)2
_chemical_formula_sum            'C4 H8 F4 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                107.79549064
_cell_angle_beta                 96.32869665
_cell_angle_gamma                107.06861548
_cell_formula_units_Z            2
_cell_length_a                   4.58725630
_cell_length_b                   6.14466985
_cell_length_c                   6.25380236
_cell_volume                     156.531
_cod_data_source_file            0775.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        156.531250483
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001519
_tcod_source_structure_database_id 0775
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0775
_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 0.365945 0.532858 0.568544 1
Sn Sn2 1 0.141444 0.988899 0.048032 1
C C3 1 0.110871 0.720982 0.214927 1
C C4 1 0.396502 0.800818 0.401746 1
C C5 1 0.405400 0.352525 0.812693 1
C C6 1 0.101969 0.169226 0.803935 1
F F7 1 0.520744 0.319896 0.272343 1
F F8 1 0.943676 0.629213 0.686095 1
F F9 1 0.563738 0.892475 0.930568 1
F F10 1 0.986656 0.201903 0.344254 1
H H11 1 0.925958 0.248263 0.851158 1
H H12 1 0.003599 0.022364 0.638938 1
H H13 1 0.581433 0.273522 0.765520 1
H H14 1 0.503695 0.499412 0.977667 1
H H15 1 0.083905 0.556231 0.074766 1
H H16 1 0.897567 0.693453 0.277988 1
H H17 1 0.423434 0.965553 0.541904 1
H H18 1 0.609802 0.828394 0.338680 1
