#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:31:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1264 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001516.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_20001516
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                68.79728212
_cell_angle_beta                 80.25563535
_cell_angle_gamma                70.29179220
_cell_formula_units_Z            2
_cell_length_a                   4.49352319
_cell_length_b                   5.97045617
_cell_length_c                   6.68569113
_cell_volume                     157.200
_cod_data_source_file            0772.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        157.200102557
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001516
_tcod_source_structure_database_id 0772
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0772
_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 0.559173 0.549175 0.514978 1
Sn Sn2 1 0.877417 0.016243 0.020623 1
C C3 1 0.614858 0.267402 0.368740 1
C C4 1 0.822209 0.297622 0.167201 1
C C5 1 0.322473 0.829172 0.672372 1
C C6 1 0.114758 0.735953 0.863616 1
F F7 1 0.965278 0.710175 0.366744 1
F F8 1 0.968900 0.330605 0.695176 1
F F9 1 0.471677 0.854834 0.169194 1
F F10 1 0.467409 0.234541 0.840812 1
H H11 1 0.930482 0.684851 0.820964 1
H H12 1 0.244600 0.576388 0.990135 1
H H13 1 0.507110 0.879814 0.715105 1
H H14 1 0.192732 0.989039 0.546021 1
H H15 1 0.711477 0.092008 0.494305 1
H H16 1 0.373164 0.286042 0.345549 1
H H17 1 0.725790 0.473148 0.041701 1
H H18 1 0.064007 0.278708 0.190424 1
