#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:29:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001227.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_20001227
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     CaH6C5O4
_chemical_formula_sum            'C5 H6 Ca 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                85.58996146
_cell_angle_beta                 94.65560856
_cell_angle_gamma                87.22611662
_cell_formula_units_Z            1
_cell_length_a                   3.67666377
_cell_length_b                   4.17618036
_cell_length_c                   8.94861393
_cell_volume                     136.335
_cod_data_source_file            0451.cif
_cod_data_source_block           CaH6C5O4
_cod_original_cell_volume        136.335371513
_cod_chemical_formula_sum_orig   'Ca1 H6 C5 O4'
_tcod_database_code              20001227
_tcod_source_structure_database_id 0451
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0451
_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
Ca Ca1 1 0.911526 0.028683 0.758464 1
O O2 1 0.649389 0.762622 0.553856 1
O O3 1 0.848716 0.488635 0.893432 1
O O4 1 0.440648 0.882760 0.925674 1
O O5 1 0.337659 0.353411 0.648319 1
C C6 1 0.447196 0.528003 0.536653 1
C C7 1 0.607992 0.610107 0.970943 1
C C8 1 0.351470 0.416652 0.381521 1
C C9 1 0.435395 0.636758 0.244847 1
C C10 1 0.527872 0.431902 0.116696 1
H H11 1 0.760980 0.264259 0.153513 1
H H12 1 0.301967 0.282705 0.087043 1
H H13 1 0.067284 0.351250 0.375022 1
H H14 1 0.509313 0.186967 0.384446 1
H H15 1 0.666429 0.779248 0.276339 1
H H16 1 0.204784 0.807543 0.208037 1
