#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:31:39 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1263 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001515.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_20001515
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                89.99786484
_cell_angle_beta                 89.99780138
_cell_angle_gamma                67.40661158
_cell_formula_units_Z            2
_cell_length_a                   4.27938193
_cell_length_b                   4.27966822
_cell_length_c                   9.34939806
_cell_volume                     158.087
_cod_data_source_file            0770.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        158.087037489
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001515
_tcod_source_structure_database_id 0770
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0770
_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 0.882482 0.138906 0.554995 1
Sn Sn2 1 0.330866 0.690472 0.054995 1
C C3 1 0.259534 0.761833 0.825867 1
C C4 1 0.953851 0.067486 0.784117 1
C C5 1 0.953857 0.067491 0.325870 1
C C6 1 0.259531 0.761829 0.284121 1
F F7 1 0.340053 0.316159 0.555008 1
F F8 1 0.705236 0.681282 0.554996 1
F F9 1 0.873333 0.513228 0.054987 1
F F10 1 0.508170 0.148029 0.055015 1
H H11 1 0.494109 0.773154 0.322289 1
H H12 1 0.248152 0.527270 0.322309 1
H H13 1 0.719285 0.056153 0.287699 1
H H14 1 0.965228 0.302051 0.287675 1
H H15 1 0.248161 0.527269 0.787688 1
H H16 1 0.494105 0.773163 0.787685 1
H H17 1 0.965216 0.302052 0.822298 1
H H18 1 0.719282 0.056143 0.822296 1
