#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:32:40 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1268 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001520.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_20001520
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                72.85817603
_cell_angle_beta                 82.18011628
_cell_angle_gamma                73.18693712
_cell_formula_units_Z            2
_cell_length_a                   4.21573582
_cell_length_b                   5.74023575
_cell_length_c                   7.08953114
_cell_volume                     156.691
_cod_data_source_file            0776.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        156.690583833
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001520
_tcod_source_structure_database_id 0776
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0776
_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 0.586108 0.630373 0.450851 1
Sn Sn2 1 0.086103 0.130371 0.950852 1
C C3 1 0.760841 0.362140 0.276079 1
C C4 1 0.951843 0.442994 0.084984 1
C C5 1 0.451828 0.942990 0.584988 1
C C6 1 0.260853 0.862144 0.776075 1
F F7 1 0.126385 0.517693 0.558137 1
F F8 1 0.655019 0.341123 0.734092 1
F F9 1 0.155015 0.841123 0.234093 1
F F10 1 0.626381 0.017692 0.058137 1
H H11 1 0.035762 0.820409 0.754595 1
H H12 1 0.405786 0.696880 0.877618 1
H H13 1 0.680028 0.981269 0.604384 1
H H14 1 0.308418 0.105268 0.480834 1
H H15 1 0.905782 0.196882 0.377617 1
H H16 1 0.535766 0.320415 0.254596 1
H H17 1 0.808421 0.605267 0.980834 1
H H18 1 0.180023 0.481263 0.104382 1
