#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:13:33 +0200 (Mon, 07 Mar 2016) $
#$Revision: 909 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/11/20001165.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_20001165
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     SnH2(CO3)2
_chemical_formula_sum            'C2 H2 O6 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                62.77533025
_cell_angle_beta                 67.73700742
_cell_angle_gamma                67.57608434
_cell_formula_units_Z            1
_cell_length_a                   4.49980823
_cell_length_b                   5.43988003
_cell_length_c                   5.43792640
_cell_volume                     105.981
_cod_data_source_file            0389.cif
_cod_data_source_block           SnH2(CO3)2
_cod_original_cell_volume        105.98051146
_cod_chemical_formula_sum_orig   'Sn1 H2 C2 O6'
_tcod_database_code              20001165
_tcod_source_structure_database_id 0389
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0389
_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 0.430098 0.529747 0.111697 1
C C2 1 0.613765 0.635249 0.218232 1
H H3 1 0.009823 0.686508 0.601262 1
H H4 1 0.043312 0.152531 0.062148 1
O O5 1 0.969114 0.888293 0.472102 1
O O6 1 0.076532 0.276828 0.858871 1
O O7 1 0.358888 0.685273 0.873405 1
O O8 1 0.357506 0.291543 0.270838 1
O O9 1 0.685132 0.873131 0.062839 1
O O10 1 0.686120 0.475634 0.456794 1
Sn Sn11 1 0.522071 0.082650 0.664087 1
