#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:37:01 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1290 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001542.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_20001542
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     H8PbC6SO4
_chemical_formula_sum            'C6 H8 O4 Pb S'
_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                91.52936151
_cell_angle_beta                 93.95067705
_cell_angle_gamma                105.11801673
_cell_formula_units_Z            1
_cell_length_a                   4.13549243
_cell_length_b                   4.63686308
_cell_length_c                   10.36995464
_cell_volume                     191.307
_cod_data_source_file            0799.cif
_cod_data_source_block           H8PbC6SO4
_cod_original_cell_volume        191.306985596
_cod_chemical_formula_sum_orig   'H8 Pb1 C6 S1 O4'
_tcod_database_code              20001542
_tcod_source_structure_database_id 0799
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0799
_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 0.705924 0.593708 0.267118 1
C C2 1 0.545608 0.412409 0.377251 1
C C3 1 0.397783 0.582048 0.475656 1
C C4 1 0.842739 0.634918 0.701381 1
C C5 1 0.591320 0.454020 0.789330 1
C C6 1 0.503235 0.629111 0.900441 1
H H7 1 0.336557 0.228913 0.335325 1
H H8 1 0.724584 0.302054 0.422030 1
H H9 1 0.234775 0.703335 0.427495 1
H H10 1 0.245491 0.417226 0.535087 1
H H11 1 0.047904 0.793644 0.757947 1
H H12 1 0.948692 0.481766 0.648024 1
H H13 1 0.360142 0.324476 0.735546 1
H H14 1 0.703226 0.287347 0.833714 1
O O15 1 0.665986 0.855811 0.252060 1
O O16 1 0.247149 0.508946 0.961871 1
O O17 1 0.687220 0.894689 0.933269 1
O O18 1 0.880988 0.482155 0.191671 1
S S19 1 0.688835 0.867251 0.584133 1
Pb Pb20 1 0.185763 0.978063 0.092776 1
