#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002535.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_2002535
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Kluever, E'
_publ_section_title
;
Ein neues Oxometallat mit Mangan(II): Ba5 Mn4 Nd8 O21
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1002/zaac.19926120105
_journal_volume                  612
_journal_year                    1992
_chemical_formula_structural     'Ba5 Mn4 Nd8 O21'
_chemical_formula_sum            'Ba5 Mn4 Nd8 O21'
_chemical_name_systematic        'Barium manganese neodymium oxide (5/4/8/21)'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2104(54)
_cell_length_b                   14.2104(54)
_cell_length_c                   5.8581(96)
_cell_volume                     1183.0
_refine_ls_R_factor_all          0.053
_cod_database_code               2002535
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,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
Nd1 Nd3+ 8 h 0.2487(2) 0.1675(2) 0. 1. 0 d
Nd2 Nd3+ 8 h 0.4108(2) 0.3570(2) 0. 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 8 h 0.5312(3) 0.1366(3) 0. 1. 0 d
Mn1 Mn2+ 8 h 0.0419(6) 0.2512(6) 0. 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 8 h 0.624(2) 0.967(2) 0. 1. 0 d
O3 O2- 16 i 0.678(2) 0.547(2) 0.737(5) 1. 0 d
O4 O2- 16 i 0.351(2) 0.237(2) 0.242(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ba2+ 2.000
Mn2+ 2.000
O2- -2.000
