#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:31:13 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1261 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001513.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_20001513
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                68.51123429
_cell_angle_beta                 70.98339337
_cell_angle_gamma                80.83524769
_cell_formula_units_Z            2
_cell_length_a                   4.50011222
_cell_length_b                   6.13234563
_cell_length_c                   6.47341873
_cell_volume                     156.991
_cod_data_source_file            0768.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        156.990862074
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001513
_tcod_source_structure_database_id 0768
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0768
_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 0.663664 0.493068 0.465738 1
Sn Sn2 1 0.971389 0.000517 0.935453 1
C C3 1 0.485448 0.704089 0.691697 1
C C4 1 0.149669 0.789557 0.709450 1
C C5 1 0.655889 0.282847 0.262170 1
C C6 1 0.979172 0.210749 0.139012 1
F F7 1 0.560769 0.138516 0.792746 1
F F8 1 0.083925 0.655647 0.204924 1
F F9 1 0.551122 0.837941 0.196187 1
F F10 1 0.074307 0.355124 0.608402 1
H H11 1 0.122605 0.356383 0.018262 1
H H12 1 0.112447 0.094704 0.253124 1
H H13 1 0.512437 0.137214 0.382921 1
H H14 1 0.522613 0.398905 0.148055 1
H H15 1 0.519036 0.596721 0.858713 1
H H16 1 0.643855 0.847029 0.611161 1
H H17 1 0.116075 0.896938 0.542434 1
H H18 1 0.991262 0.646609 0.789974 1
