#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:03:45 +0200 (Mon, 07 Mar 2016) $
#$Revision: 870 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001126.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_20001126
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     SnH6(CO)4
_chemical_formula_sum            'C4 H6 O4 Sn'
_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                61.43358056
_cell_angle_beta                 67.95515787
_cell_angle_gamma                67.93978573
_cell_formula_units_Z            1
_cell_length_a                   4.83349771
_cell_length_b                   5.96126313
_cell_length_c                   5.96204773
_cell_volume                     135.727
_cod_data_source_file            0349.cif
_cod_data_source_block           SnH6(CO)4
_cod_original_cell_volume        135.727017829
_cod_chemical_formula_sum_orig   'Sn1 H6 C4 O4'
_tcod_database_code              20001126
_tcod_source_structure_database_id 0349
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0349
_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
C C1 1 0.969705 0.872649 0.515810 1
C C2 1 0.076184 0.232348 0.875475 1
C C3 1 0.444627 0.500235 0.143421 1
C C4 1 0.601259 0.604741 0.247911 1
H H5 1 0.929735 0.776093 0.419396 1
H H6 1 0.087454 0.027534 0.377028 1
H H7 1 0.087739 0.733973 0.670555 1
H H8 1 0.958204 0.371042 0.720701 1
H H9 1 0.958393 0.077473 0.014221 1
H H10 1 0.116123 0.328878 0.971928 1
O O11 1 0.385486 0.645054 0.918667 1
O O12 1 0.385487 0.275463 0.288254 1
O O13 1 0.660441 0.829493 0.103051 1
O O14 1 0.660360 0.459959 0.472684 1
Sn Sn15 1 0.522954 0.052475 0.695678 1
