#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/84/1008460.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_1008460
loop_
_publ_author_name
'Alonso, J A'
'Amador, J'
'Rasines, I'
'Soubeyroux, J L'
_publ_section_title
;
Er~2~BaNiO~5~: Structure refinement using neutron powder diffraction
data
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              249
_journal_page_last               251
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     'Er2 Ba (Ni O5)'
_chemical_formula_sum            'Ba Er2 Ni O5'
_chemical_name_systematic        'Dierbium barium catena-niccolate'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7541(1)
_cell_length_b                   5.7442(1)
_cell_length_c                   11.3019(2)
_cell_volume                     243.7
_refine_ls_R_factor_all          0.075
_cod_database_code               1008460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-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
Ba1 Ba2+ 2 d 0. 0.5 0. 1. 0 d
Er1 Er3+ 4 i 0. 0. 0.2028(2) 1. 0 d
Ni1 Ni2+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 l 0.5 0.2418(5) 0.1487(2) 1. 0 d
O2 O2- 2 a 0. 0. 0. 0.99(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Er3+ 3.000
Ni2+ 2.000
O2- -2.000
