#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339844.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_4339844
loop_
_publ_author_name
'Watanabe, Takumi'
'Yanagi, Hiroshi'
'Kamiya, Toshio'
'Kamihara, Yoichi'
'Hiramatsu, Hidenori'
'Hirano, Masahiro'
'Hosono, Hideo'
_publ_section_title
;
 Nickel-based oxyphosphide superconductor with a layered crystal
 structure, LaNiOP.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7719
_journal_page_last               7721
_journal_paper_doi               10.1021/ic701200e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'La Ni P O'
_chemical_formula_sum            'La Ni O P'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.0461(8)
_cell_length_b                   4.0461(8)
_cell_length_c                   8.100(7)
_cell_measurement_temperature    296
_cell_volume                     132.60(12)
_cod_data_source_file            ic701200e-file003.cif
_cod_data_source_block           LaNiOP
_cod_original_cell_volume        132.62(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni1 La1 O1 P1'
_cod_database_code               4339844
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'y+1/2, x+1/2, -z'
2 '-y, x+1/2, -z'
3 'y+1/2, -x, -z'
4 '-y, -x, -z'
5 'x+1/2, y+1/2, -z'
6 '-x, y+1/2, -z'
7 'x+1/2, -y, -z'
8 '-x, -y, -z'
9 '-y+1/2, -x+1/2, z'
10 'y, -x+1/2, z'
11 '-y+1/2, x, z'
12 'y, x, z'
13 '-x+1/2, -y+1/2, z'
14 'x, -y+1/2, z'
15 '-x+1/2, y, z'
16 'x, y, z'
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_B_iso_or_equiv
La1 La3+ 2 c 0.25 0.25 0.1531(8) 1. 0.2
Ni1 Ni2+ 2 b 0.75 0.25 0.5 1. 0.5
O1 O2- 2 a 0.75 0.25 0 1. 1.
P1 P3- 2 c 0.25 0.25 0.626(1) 1. 0.5
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Ni2+ 2
O2- -2
P3- -3
