#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:10:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 530 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000790.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_20000790
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     H2C
_chemical_formula_sum            'C4 H8'
_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                89.99934952
_cell_angle_beta                 89.99992933
_cell_angle_gamma                90.00013901
_cell_formula_units_Z            4
_cell_length_a                   2.56458678
_cell_length_b                   4.63049555
_cell_length_c                   6.70500758
_cell_volume                     79.624
_cod_data_source_file            0010.cif
_cod_data_source_block           H2C
_cod_original_cell_volume        79.6240279743
_cod_chemical_formula_sum_orig   'H8 C4'
_tcod_database_code              20000790
_tcod_source_structure_database_id 0010
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0010
_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 0.250000 0.936596 0.954795 1
C C2 1 0.750000 0.063408 0.045208 1
C C3 1 0.749999 0.436593 0.545207 1
C C4 1 0.249999 0.563403 0.454791 1
H H5 1 0.249999 0.972808 0.793074 1
H H6 1 0.749998 0.027195 0.206928 1
H H7 1 0.749996 0.472805 0.706926 1
H H8 1 0.249998 0.527193 0.293072 1
H H9 1 0.250002 0.701314 0.975841 1
H H10 1 0.750004 0.298689 0.024162 1
H H11 1 0.750001 0.201310 0.524164 1
H H12 1 0.250003 0.798687 0.475833 1
