#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:29:17 +0200 (Mon, 07 Mar 2016) $
#$Revision: 971 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001226.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_20001226
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     CaH2C3O4
_chemical_formula_sum            'C6 H4 Ca2 O8'
_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                90.92904654
_cell_angle_beta                 95.84270583
_cell_angle_gamma                106.56176974
_cell_formula_units_Z            2
_cell_length_a                   3.72247108
_cell_length_b                   6.02405358
_cell_length_c                   9.68978371
_cell_volume                     206.957
_cod_data_source_file            0450.cif
_cod_data_source_block           CaH2C3O4
_cod_original_cell_volume        206.957459888
_cod_chemical_formula_sum_orig   'Ca2 H4 C6 O8'
_tcod_database_code              20001226
_tcod_source_structure_database_id 0450
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0450
_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 0.472054 0.859185 0.495291 1
Ca Ca2 1 0.975546 0.858179 0.996091 1
O O3 1 0.331381 0.638281 0.902380 1
O O4 1 0.828300 0.638610 0.402512 1
O O5 1 0.102682 0.097367 0.570260 1
O O6 1 0.606717 0.097698 0.069880 1
O O7 1 0.919122 0.019391 0.781945 1
O O8 1 0.415149 0.018752 0.280309 1
O O9 1 0.228822 0.640583 0.669324 1
O O10 1 0.725716 0.639435 0.169386 1
C C11 1 0.333642 0.556339 0.778959 1
C C12 1 0.830615 0.555886 0.279278 1
C C13 1 0.144868 0.138084 0.703570 1
C C14 1 0.644291 0.137972 0.203054 1
C C15 1 0.469544 0.341889 0.764129 1
C C16 1 0.967132 0.341605 0.264975 1
H H17 1 0.589927 0.301347 0.864306 1
H H18 1 0.085440 0.300701 0.365419 1
H H19 1 0.674147 0.381964 0.689119 1
H H20 1 0.173744 0.382253 0.190752 1
