#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:30:39 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1258 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001510.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_20001510
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                74.19723834
_cell_angle_beta                 73.71246357
_cell_angle_gamma                68.63618745
_cell_formula_units_Z            2
_cell_length_a                   4.26574504
_cell_length_b                   5.85070988
_cell_length_c                   7.60322995
_cell_volume                     166.526
_cod_data_source_file            0765.cif
_cod_data_source_block           SnH4(CF)2
_cod_original_cell_volume        166.525651903
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 F4'
_tcod_database_code              20001510
_tcod_source_structure_database_id 0765
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0765
_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 0.317139 0.042024 0.576117 1
Sn Sn2 1 0.564796 0.542024 0.076097 1
C C3 1 0.047295 0.355318 0.719963 1
C C4 1 0.377468 0.855321 0.219956 1
C C5 1 0.500059 0.765329 0.401848 1
C C6 1 0.832723 0.265328 0.901830 1
F F7 1 0.308820 0.766982 0.832820 1
F F8 1 0.591417 0.266956 0.332777 1
F F9 1 0.803716 0.965125 0.643130 1
F F10 1 0.088086 0.465088 0.143156 1
H H11 1 0.631247 0.210290 0.879953 1
H H12 1 0.778396 0.710328 0.379995 1
H H13 1 0.984738 0.110281 0.989763 1
H H14 1 0.415085 0.610262 0.489750 1
H H15 1 0.895624 0.504243 0.628350 1
H H16 1 0.471815 0.004306 0.128385 1
H H17 1 0.245105 0.417103 0.739006 1
H H18 1 0.098892 0.916992 0.238964 1
