#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002193.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_2002193
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Scheunemann, K'
_publ_section_title              'Zur Kenntnis von Nd2 Ti O5'
_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1016/0022-1902(73)80181-2
_journal_volume                  35
_journal_year                    1973
_chemical_formula_structural     'Nd2 Ti O5'
_chemical_formula_sum            'Nd2 O5 Ti'
_chemical_name_systematic        'Dineodymium titanium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.72
_cell_length_b                   11.361
_cell_length_c                   3.84
_cell_volume                     467.7
_refine_ls_R_factor_all          0.073
_cod_database_code               2002193
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-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_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.1364 0.0592 0.25 1. 0 d
Nd2 Nd3+ 4 c 0.3958 0.219 0.75 1. 0 d
Ti1 Ti4+ 4 c 0.1851 0.3757 0.25 1. 0 d
O1 O2- 4 c 0.007 0.101 0.75 1. 0 d
O2 O2- 4 c 0.275 0.038 0.75 1. 0 d
O3 O2- 4 c 0.234 0.38 0.75 1. 0 d
O4 O2- 4 c 0.27 0.229 0.25 1. 0 d
O5 O2- 4 c 0.024 0.339 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ti4+ 4.000
O2- -2.000
