#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:32:16 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1266 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001518.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_20001518
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                75.73268035
_cell_angle_beta                 74.69247379
_cell_angle_gamma                74.44391133
_cell_formula_units_Z            2
_cell_length_a                   3.65611600
_cell_length_b                   6.81496349
_cell_length_c                   6.91804462
_cell_volume                     157.279
_cod_data_source_file            0774.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        157.278872987
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001518
_tcod_source_structure_database_id 0774
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0774
_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 0.416084 0.541799 0.490096 1
Sn Sn2 1 0.908571 0.041794 0.990098 1
C C3 1 0.586632 0.267783 0.353169 1
C C4 1 0.737936 0.315794 0.126991 1
C C5 1 0.175761 0.815786 0.626996 1
C C6 1 0.148874 0.767778 0.853161 1
F F7 1 0.954676 0.644448 0.295966 1
F F8 1 0.863279 0.439172 0.684229 1
F F9 1 0.461376 0.144420 0.795945 1
F F10 1 0.369911 0.939172 0.184210 1
H H11 1 0.965198 0.659800 0.935325 1
H H12 1 0.430222 0.711955 0.894262 1
H H13 1 0.359406 0.923798 0.544832 1
H H14 1 0.894399 0.871609 0.585890 1
H H15 1 0.796115 0.159819 0.435393 1
H H16 1 0.320086 0.211926 0.394196 1
H H17 1 0.528416 0.423730 0.044794 1
H H18 1 0.004417 0.371685 0.085985 1
