#------------------------------------------------------------------------------
#$Date: 2016-06-09 10:54:06 +0300 (Thu, 09 Jun 2016) $
#$Revision: 1568 $
#$URL: svn://localhost/tcod/cif/20/00/20/20002022.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_20002022
loop_
_publ_author_name
'Schusteritsch, Georg'
'Uhrin, Martin'
'Pickard, Chris J.'
_publ_section_title
;
 Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility
 2D Material
;
_journal_name_full               'Nano Letters'
_journal_page_first              2975
_journal_page_last               2980
_journal_paper_doi               10.1021/acs.nanolett.5b05068
_journal_volume                  16
_journal_year                    2016
_chemical_formula_sum            P84
_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
_cell_angle_beta                 104.00640
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.28237
_cell_length_b                   9.25795
_cell_length_c                   24.76446
_cell_volume                     2064.879
_pd_phase_name                   'Hittorf P'
_journal_article_reference       10.1021/acs.nanolett.5b05068
_cod_data_source_file            nl5b05068_si_003.cif
_cod_data_source_block           nl5b05068_si_003
_cod_depositor_comments          'Adding first and last pages of publication.'
_tcod_database_code              20002022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
P 1.0 0.296798 0.208434 0.179929 Uiso 1.000000 P
P 1.0 0.170774 0.043143 0.121653 Uiso 1.000000 P
P 1.0 0.923953 0.792328 0.120789 Uiso 1.000000 P
P 1.0 0.044605 0.955034 0.180167 Uiso 1.000000 P
P 1.0 0.784958 0.685833 0.170104 Uiso 1.000000 P
P 1.0 0.686998 0.519468 0.107625 Uiso 1.000000 P
P 1.0 0.558810 0.459408 0.169048 Uiso 1.000000 P
P 1.0 0.421624 0.287250 0.120132 Uiso 1.000000 P
P 1.0 0.044404 0.401554 0.084693 Uiso 1.000000 P
P 1.0 0.999837 0.172329 0.058300 Uiso 1.000000 P
P 1.0 0.789904 0.148083 0.086169 Uiso 1.000000 P
P 1.0 0.757266 0.923241 0.055704 Uiso 1.000000 P
P 1.0 0.538983 0.871813 0.071932 Uiso 1.000000 P
P 1.0 0.519213 0.646299 0.040245 Uiso 1.000000 P
P 1.0 0.311959 0.641513 0.070099 Uiso 1.000000 P
P 1.0 0.249762 0.411691 0.054506 Uiso 1.000000 P
P 1.0 0.144333 0.393879 0.175706 Uiso 1.000000 P
P 1.0 0.858324 0.106624 0.177397 Uiso 1.000000 P
P 1.0 0.586109 0.829265 0.163497 Uiso 1.000000 P
P 1.0 0.410536 0.653312 0.162177 Uiso 1.000000 P
P 1.0 0.946805 0.324863 0.204984 Uiso 1.000000 P
P 1.0 0.703202 0.208434 0.320071 Uiso 1.000000 P
P 1.0 0.829226 0.043143 0.378347 Uiso 1.000000 P
P 1.0 0.076047 0.792328 0.379211 Uiso 1.000000 P
P 1.0 0.955395 0.955034 0.319833 Uiso 1.000000 P
P 1.0 0.215042 0.685833 0.329896 Uiso 1.000000 P
P 1.0 0.313002 0.519468 0.392375 Uiso 1.000000 P
P 1.0 0.441190 0.459408 0.330952 Uiso 1.000000 P
P 1.0 0.578376 0.287250 0.379868 Uiso 1.000000 P
P 1.0 0.955596 0.401554 0.415307 Uiso 1.000000 P
P 1.0 0.000163 0.172329 0.441700 Uiso 1.000000 P
P 1.0 0.210096 0.148083 0.413831 Uiso 1.000000 P
P 1.0 0.242734 0.923241 0.444296 Uiso 1.000000 P
P 1.0 0.461017 0.871813 0.428068 Uiso 1.000000 P
P 1.0 0.480787 0.646299 0.459755 Uiso 1.000000 P
P 1.0 0.688041 0.641513 0.429901 Uiso 1.000000 P
P 1.0 0.750238 0.411691 0.445494 Uiso 1.000000 P
P 1.0 0.855667 0.393879 0.324294 Uiso 1.000000 P
P 1.0 0.141676 0.106624 0.322603 Uiso 1.000000 P
P 1.0 0.413891 0.829265 0.336503 Uiso 1.000000 P
P 1.0 0.589464 0.653312 0.337823 Uiso 1.000000 P
P 1.0 0.053195 0.324863 0.295016 Uiso 1.000000 P
P 1.0 0.703202 0.791566 0.820071 Uiso 1.000000 P
P 1.0 0.829226 0.956857 0.878347 Uiso 1.000000 P
P 1.0 0.076047 0.207672 0.879211 Uiso 1.000000 P
P 1.0 0.955395 0.044966 0.819833 Uiso 1.000000 P
P 1.0 0.215042 0.314167 0.829896 Uiso 1.000000 P
P 1.0 0.313002 0.480532 0.892375 Uiso 1.000000 P
P 1.0 0.441190 0.540592 0.830952 Uiso 1.000000 P
P 1.0 0.578376 0.712750 0.879868 Uiso 1.000000 P
P 1.0 0.955596 0.598446 0.915307 Uiso 1.000000 P
P 1.0 0.000163 0.827671 0.941700 Uiso 1.000000 P
P 1.0 0.210096 0.851917 0.913831 Uiso 1.000000 P
P 1.0 0.242734 0.076759 0.944296 Uiso 1.000000 P
P 1.0 0.461017 0.128187 0.928068 Uiso 1.000000 P
P 1.0 0.480787 0.353701 0.959755 Uiso 1.000000 P
P 1.0 0.688041 0.358487 0.929901 Uiso 1.000000 P
P 1.0 0.750238 0.588309 0.945494 Uiso 1.000000 P
P 1.0 0.855667 0.606121 0.824294 Uiso 1.000000 P
P 1.0 0.141676 0.893376 0.822603 Uiso 1.000000 P
P 1.0 0.413891 0.170735 0.836503 Uiso 1.000000 P
P 1.0 0.589464 0.346688 0.837823 Uiso 1.000000 P
P 1.0 0.053195 0.675137 0.795016 Uiso 1.000000 P
P 1.0 0.296798 0.791566 0.679929 Uiso 1.000000 P
P 1.0 0.170774 0.956857 0.621653 Uiso 1.000000 P
P 1.0 0.923953 0.207672 0.620789 Uiso 1.000000 P
P 1.0 0.044605 0.044966 0.680167 Uiso 1.000000 P
P 1.0 0.784958 0.314167 0.670104 Uiso 1.000000 P
P 1.0 0.686998 0.480532 0.607625 Uiso 1.000000 P
P 1.0 0.558810 0.540592 0.669048 Uiso 1.000000 P
P 1.0 0.421624 0.712750 0.620132 Uiso 1.000000 P
P 1.0 0.044404 0.598446 0.584693 Uiso 1.000000 P
P 1.0 0.999837 0.827671 0.558300 Uiso 1.000000 P
P 1.0 0.789904 0.851917 0.586169 Uiso 1.000000 P
P 1.0 0.757266 0.076759 0.555704 Uiso 1.000000 P
P 1.0 0.538983 0.128187 0.571932 Uiso 1.000000 P
P 1.0 0.519213 0.353701 0.540245 Uiso 1.000000 P
P 1.0 0.311959 0.358487 0.570099 Uiso 1.000000 P
P 1.0 0.249762 0.588309 0.554506 Uiso 1.000000 P
P 1.0 0.144333 0.606121 0.675706 Uiso 1.000000 P
P 1.0 0.858324 0.893376 0.677397 Uiso 1.000000 P
P 1.0 0.586109 0.170735 0.663497 Uiso 1.000000 P
P 1.0 0.410536 0.346688 0.662177 Uiso 1.000000 P
P 1.0 0.946805 0.675137 0.704984 Uiso 1.000000 P