#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002397.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_2002397
_chemical_name_systematic          'Beryllium calcium dilanthanum oxide'
_chemical_formula_structural       'Be Ca La2 O5'
_chemical_formula_sum              'Be Ca La2 O5'
_publ_section_title
;
Zur Kenntnis neuer Verbindungen des Typs M Be Ln2 O5: M=Ca; Ln=La, Y
;
loop_
_publ_author_name
  'Schroeder, F'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    137
_journal_year                      1988
_journal_page_first                211
_journal_page_last                 216
_cell_length_a                     9.634
_cell_length_b                     7.293
_cell_length_c                     6.611
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       464.5
_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
  La3+   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
  La1   La3+   4 c 0.9750(3) 0.25 0.5978(4) 1.  0 d
  La2   La3+   8 d 0.8280(3) 0.0244(4) 0.0765(4) 0.5  0 d
  Ca1   Ca2+   8 d 0.8280(3) 0.0244(4) 0.0765(4) 0.5  0 d
  Be1   Be2+   4 c 0.102(7) 0.25 0.199(9) 1.  0 d
  O1    O2-    8 d 0.428(3) 0.942(3) 0.809(3) 1.  0 d
  O2    O2-    4 c 0.228(4) 0.25 0.663(6) 1.  0 d
  O3    O2-    4 c 0.279(4) 0.25 0.139(5) 1.  0 d
  O4    O2-    4 c 0.515(4) 0.25 0.519(5) 1.  0 d
_refine_ls_R_factor_all            0.084
_cod_database_code 2002397