#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/24/2002420.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_2002420
loop_
_publ_author_name
'Schroeder, F'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Neue Oxometallate der Formel Ba Be La2 O5, Sr Be Nd2 O5 und Sr Be Sm2 O5
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              7
_journal_page_last               11
_journal_paper_doi               10.1002/zaac.19885610102
_journal_volume                  561
_journal_year                    1988
_chemical_formula_structural     'Sr Be Nd2 O5'
_chemical_formula_sum            'Be Nd2 O5 Sr'
_chemical_name_systematic        'Strontium beryllium dineodymium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5780(32)
_cell_length_b                   7.2527(45)
_cell_length_c                   6.5829(29)
_cell_volume                     457.3
_refine_ls_R_factor_all          0.045
_cod_database_code               2002420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,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
Be1 Be2+ 4 c 0.103(4) 0.25 0.195(5) 1. 0 d
Nd1 Nd3+ 4 c 0.9758(1) 0.25 0.5961(2) 1. 0 d
Nd2 Nd3+ 8 d 0.8268(1) 0.0220(2) 0.0808(2) 0.5 0 d
Sr1 Sr2+ 8 d 0.8268(1) 0.0220(2) 0.0808(2) 0.5 0 d
O1 O2- 8 d 0.432(1) 0.938(2) 0.809(2) 1. 0 d
O2 O2- 4 c 0.220(3) 0.25 0.664(4) 1. 0 d
O3 O2- 4 c 0.274(2) 0.25 0.137(3) 1. 0 d
O4 O2- 4 c 0.511(2) 0.25 0.522(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
Nd3+ 3.000
Sr2+ 2.000
O2- -2.000
