#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:08:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1152 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001405.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_20001405
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     CdH4(CO)4
_chemical_formula_sum            'C4 H4 Cd O4'
_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                106.89480402
_cell_angle_beta                 93.41292458
_cell_angle_gamma                95.86525266
_cell_formula_units_Z            1
_cell_length_a                   3.58596691
_cell_length_b                   4.63586325
_cell_length_c                   7.35375598
_cell_volume                     115.848
_cod_data_source_file            0652.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        115.848160044
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001405
_tcod_source_structure_database_id 0652
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0652
_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 0.562093 0.171023 0.455431 1
C C2 1 0.672844 0.105023 0.252932 1
C C3 1 0.827900 0.383254 0.199964 1
C C4 1 0.939215 0.316954 0.997561 1
H H5 1 0.880226 0.946062 0.237190 1
H H6 1 0.428097 0.979609 0.157493 1
H H7 1 0.072255 0.509035 0.295574 1
H H8 1 0.620211 0.541908 0.215294 1
O O9 1 0.343799 0.965491 0.490839 1
O O10 1 0.678664 0.433087 0.578635 1
O O11 1 0.822792 0.054758 0.874469 1
O O12 1 0.157788 0.522289 0.962101 1
Cd Cd13 1 0.250904 0.744038 0.726522 1
