#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002803.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_2002803
_chemical_name_systematic          'Calcium dineodymoberyllate'
_chemical_formula_structural       'Ca (Be Nd2 O5)'
_chemical_formula_sum              'Be Ca Nd2 O5'
_publ_section_title
;
Ein Beitrag ueber die Verbindung Ca Be Nd2 O5 und Phasen der
Zusammensetzung M(1-x) M'(x) Be Ln2 O5 (M=Ca, Ba; M'=Sr;
x=0.5)
;
loop_
_publ_author_name
  'Rettich, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    621
_journal_year                      1995
_journal_page_first                562
_journal_page_last                 566
_cell_length_a                     9.4483
_cell_length_b                     7.1548
_cell_length_c                     6.4834
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       438.3
_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
  Nd3+   3.000
  Ca2+   2.000
  Be2+   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
  Nd1   Nd3+   4 c 0.9757(1) 0.25 0.5976(1) 1.  0 d
  Nd2   Nd3+   8 d 0.8275(1) 0.0236(1) 0.0769(1) 0.5  0 d
  Ca1   Ca2+   8 d 0.8275(1) 0.0236(1) 0.0769(1) 0.5  0 d
  Be1   Be2+   4 c 0.1018(7) 0.25 0.1951(7) 1.  0 d
  O1    O2-    8 d 0.429(1) 0.943(1) 0.810(1) 1.  0 d
  O2    O2-    4 c 0.227(1) 0.25 0.669(1) 1.  0 d
  O3    O2-    4 c 0.276(1) 0.25 0.140(1) 1.  0 d
  O4    O2-    4 c 0.511(1) 0.25 0.521(1) 1.  0 d
_refine_ls_R_factor_all            0.062
_cod_database_code 2002803