#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:29:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 973 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001228.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_20001228
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     CaH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                90.91138789
_cell_angle_beta                 95.08634918
_cell_angle_gamma                103.97313122
_cell_formula_units_Z            1
_cell_length_a                   3.62871536
_cell_length_b                   4.48297915
_cell_length_c                   10.13311222
_cell_volume                     159.214
_cod_data_source_file            0452.cif
_cod_data_source_block           CaH8(C3O2)2
_cod_original_cell_volume        159.213520028
_cod_chemical_formula_sum_orig   'Ca1 H8 C6 O4'
_tcod_database_code              20001228
_tcod_source_structure_database_id 0452
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0452
_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 0.010753 0.039953 0.212956 1
O O2 1 0.934738 0.765476 0.408682 1
O O3 1 0.087720 0.314351 0.017254 1
O O4 1 0.401377 0.764795 0.119154 1
O O5 1 0.620199 0.315367 0.306691 1
C C6 1 0.719351 0.498766 0.411600 1
C C7 1 0.303646 0.580872 0.014383 1
C C8 1 0.580884 0.373038 0.540999 1
C C9 1 0.574233 0.614240 0.648547 1
C C10 1 0.449959 0.464487 0.777583 1
C C11 1 0.444607 0.705882 0.885197 1
H H12 1 0.257574 0.853069 0.850534 1
H H13 1 0.724400 0.864430 0.906891 1
H H14 1 0.167370 0.307214 0.758929 1
H H15 1 0.643039 0.324755 0.813683 1
H H16 1 0.770339 0.227623 0.575484 1
H H17 1 0.302109 0.212833 0.519669 1
H H18 1 0.380663 0.753460 0.612309 1
H H19 1 0.856435 0.772077 0.667282 1
