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#$Date: 2018-08-01 13:50:06 +0300 (Wed, 01 Aug 2018) $
#$Revision: 209338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/23/1512396.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_1512396
loop_
_publ_author_name
'Gou, Huiyang'
'Dubrovinskaia, Natalia'
'Bykova, Elena'
'Tsirlin, Alexander A.'
'Kasinathan, Deepa'
'Schelle, Walter'
'Richter, Asta'
'Merlini, Marco'
'Hanfland, Michael'
'Abakumov, Artem M.'
'Batuk, Dmitry'
'van Tendeloo, Gustaaf'
'Nakajima, Yoichi'
'Kolmogorov, Aleksey N.'
'Dubrovinsky, Leonid'
_publ_section_title
;
 Discovery of a superhard iron tetraboride superconductor
;
_journal_issue                   15
_journal_name_full               'Physical Review Letters'
_journal_paper_doi               10.1103/physrevlett.111.157002
_journal_volume                  111
_journal_year                    2013
_chemical_formula_structural     FeB4
_chemical_formula_sum            'B4 Fe'
_chemical_name_systematic        'Iron tetraborate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_cell_angle_alpha                90.
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5786(3)
_cell_length_b                   5.2981(3)
_cell_length_c                   2.9991(2)
_cell_volume                     72.752(8)
_journal_article_reference       157002
_journal_pages_number            5
_cod_data_source_file            FeB4_Pnnm_DC246.cif
_cod_data_source_block           FeB4_chateigner_1512121
_cod_depositor_comments
;
 Changing the space group operation list to match that of the 'P n n m' space
 group instead of the 'I 1 2/a 1' space group after consulting the original
 publication. Related space group information was changed accordingly.

 Antanas Vaitkus,
 2018-08-01
;
_cod_original_formula_sum        'Fe1 B4'
_cod_database_code               1512396
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,-z+1/2
4 -x+1/2,y+1/2,-z+1/2
5 -x,-y,-z
6 x,y,-z
7 -x+1/2,y+1/2,z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Fe1 Fe 2 a 0 0 0 1 Ueq 0.00596(19) 0
B1 B 4 g 0.2487(9) 0.3123(7) 0 1 Ueq 0.0076(6) 0
B2 B 4 g 0.3411(8) 0.1263(7) 0.5 1 Ueq 0.0064(6) 0
