#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:29:02 +0200 (Mon, 07 Mar 2016) $
#$Revision: 970 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001225.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_20001225
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                94.21355886
_cell_angle_beta                 98.60302741
_cell_angle_gamma                94.66469915
_cell_formula_units_Z            2
_cell_length_a                   4.49094006
_cell_length_b                   6.18283521
_cell_length_c                   6.95774775
_cell_volume                     189.667
_cod_data_source_file            0449.cif
_cod_data_source_block           CaH2C3O4
_cod_original_cell_volume        189.667285586
_cod_chemical_formula_sum_orig   'Ca2 H4 C6 O8'
_tcod_database_code              20001225
_tcod_source_structure_database_id 0449
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0449
_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 0.993137 0.204691 0.556603 1
Ca Ca2 1 0.993143 0.204688 0.056602 1
O O3 1 0.804198 0.456694 0.786957 1
O O4 1 0.804212 0.456694 0.286955 1
O O5 1 0.466336 0.022224 0.588230 1
O O6 1 0.466354 0.022221 0.088229 1
O O7 1 0.861263 0.937425 0.792591 1
O O8 1 0.861276 0.937424 0.292594 1
O O9 1 0.357021 0.347275 0.866210 1
O O10 1 0.357037 0.347272 0.366207 1
C C11 1 0.531870 0.489103 0.802072 1
C C12 1 0.531883 0.489101 0.302071 1
C C13 1 0.587152 0.892846 0.704048 1
C C14 1 0.587164 0.892847 0.204047 1
C C15 1 0.392670 0.691750 0.735328 1
C C16 1 0.392683 0.691751 0.235333 1
H H17 1 0.243207 0.744008 0.835612 1
H H18 1 0.243238 0.744013 0.335627 1
H H19 1 0.235524 0.644128 0.600316 1
H H20 1 0.235523 0.644135 0.100327 1
