#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002645.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_2002645
_chemical_name_systematic
;
Calcium strontium beryllium samarium oxide (0.4/0.6/1/2/5)
;
_chemical_formula_structural       'Ca0.4 Sr0.6 Be Sm2 O5'
_chemical_formula_sum              'Be Ca.4 O5 Sm2 Sr.6'
_publ_section_title
;
Zur Kenntnis von Eu Be Gd2 O5 mit einem Beitrag ueber Phasen der
Zusammensetzung M(1-x) M'(x) Be Ln2 O5: Ca0.4 Sr0.6 Be Sm2 O5, Ba0.25
Ca0.75 Be Nd2 O5 und Ba0.36 Sr0.64 Be Nd2 O5
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Frenzen, S'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    49
_journal_year                      1994
_journal_page_first                919
_journal_page_last                 922
_cell_length_a                     9.454(3)
_cell_length_b                     7.142(4)
_cell_length_c                     6.490(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       438.2
_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
  Sm3+   3.000
  Ca2+   2.000
  Sr2+   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
  Sm1   Sm3+   4 c 0.9760(1) 0.25 0.5968(2) 1.  0 d
  Sm2   Sm3+   8 d 0.8265(1) 0.0219(2) 0.0794(2) 0.5  0 d
  Ca1   Ca2+   8 d 0.8265(1) 0.0219(2) 0.0794(2) 0.2  0 d
  Sr1   Sr2+   8 d 0.8265(1) 0.0219(2) 0.0794(2) 0.3  0 d
  Be1   Be2+   4 c 0.104(1) 0.25 0.1967(10) 1.  0 d
  O1    O2-    8 d 0.431(1) 0.943(1) 0.811(1) 1.  0 d
  O2    O2-    4 c 0.223(1) 0.25 0.663(1) 1.  0 d
  O3    O2-    4 c 0.276(1) 0.25 0.140(1) 1.  0 d
  O4    O2-    4 c 0.507(1) 0.25 0.525(1) 1.  0 d
_refine_ls_R_factor_all            0.049