#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002512.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_2002512
loop_
_publ_author_name
'Schroeder, F'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Europium als Erdalkali- und Lanthanoidelement in Eu Be Eu2 O5 (sowie
zur Kenntnis von Ca Be Pr2 O5)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              59
_journal_page_last               64
_journal_paper_doi               10.1002/zaac.19885630109
_journal_volume                  563
_journal_year                    1988
_chemical_formula_structural     'Ca Be Pr2 O5'
_chemical_formula_sum            'Be Ca O5 Pr2'
_chemical_name_systematic        'Calcium beryllium dipraseodymium 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                   9.5149(27)
_cell_length_b                   7.1962(7)
_cell_length_c                   6.544(14)
_cell_volume                     448.1
_refine_ls_R_factor_all          0.075
_cod_database_code               2002512
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 0.106(4) 0.25 0.194(6) 1. 0 d
Pr1 Pr3+ 4 c 0.9750(1) 0.25 0.5975(2) 1. 0 d
Pr2 Pr3+ 8 d 0.8275(2) 0.0241(2) 0.0769(2) 0.5 0 d
Ca2 Ca2+ 8 d 0.8275(2) 0.0241(2) 0.0769(2) 0.5 0 d
O1 O2- 8 d 0.429(2) 0.939(2) 0.811(2) 1. 0 d
O2 O2- 4 c 0.225(2) 0.25 0.665(3) 1. 0 d
O3 O2- 4 c 0.277(2) 0.25 0.138(3) 1. 0 d
O4 O2- 4 c 0.513(2) 0.25 0.519(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
Pr3+ 3.000
Ca2+ 2.000
O2- -2.000
