#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/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
_chemical_name_systematic          'Calcium beryllium dipraseodymium oxide'
_chemical_formula_structural       'Ca Be Pr2 O5'
_chemical_formula_sum              'Be Ca O5 Pr2'
_publ_section_title
;
Europium als Erdalkali- und Lanthanoidelement in Eu Be Eu2 O5 (sowie
zur Kenntnis von Ca Be Pr2 O5)
;
loop_
_publ_author_name
  'Schroeder, F'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    563
_journal_year                      1988
_journal_page_first                59
_journal_page_last                 64
_cell_length_a                     9.5149(27)
_cell_length_b                     7.1962(7)
_cell_length_c                     6.544(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       448.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Be2+   2.000
  Pr3+   3.000
  Ca2+   2.000
  O2-   -2.000
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
_refine_ls_R_factor_all            0.075
_cod_database_code 2002512
_journal_paper_doi 10.1002/zaac.19885630109