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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001822.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_1001822
_chemical_name_systematic
;
Strontium manganese(III) boron oxide (4/3.2/0.8/10)
;
_chemical_formula_structural       'Sr4 Mn3 (B0.8 Mn0.2) O10'
_chemical_formula_sum              'B.8 Mn3.2 O10 Sr4'
_publ_section_title
;
A new manganese oxyborate, Sr4 Mn3 (B1-x Mnx) O10, closely related to
the perovskite structure type
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Hervieu, M'
  'Michel, C'
  'Nguyen, N'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    134
_journal_year                      1997
_journal_page_first                395
_journal_page_last                 408
_cell_length_a                     3.7865(1)
_cell_length_b                     15.8540(4)
_cell_length_c                     7.6540(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       459.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'A m m 2'
_symmetry_Int_Tables_number        38
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  'x,1/2+y,1/2+z'
  '-x,1/2-y,1/2+z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn3+   3.000
  B3+    3.000
  Sr2+   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
  Mn1   Mn3+   2 a 0. 0. 0.0078(36) 1.  0 d
  Mn2   Mn3+   4 d 0. 0.25 0. 1.  0 d
  B1    B3+    2 a 0. 0. 0.5 0.8  0 d
  Mn3   Mn3+   2 a 0. 0. 0.5 0.2  0 d
  Sr1   Sr2+   4 e 0.5 0.3665(3) 0.2538(22) 1.  0 d
  Sr2   Sr2+   4 e 0.5 0.1263(3) 0.2284(24) 1.  0 d
  O1    O2-    2 b 0.5 0. 0. 1.  0 d
  O2    O2-    4 d 0. 0.1211(16) 0. 1.  0 d
  O3    O2-    4 e 0.5 0.2669(15) 0. 1.  0 d
  O4    O2-    4 d 0. 0.25 0.25 1.  0 d
  O5    O2-    2 a 0. 0. 0.3159(47) 1.  0 d
  O6    O2-    4 d 0. 0.4243(15) -0.0882(32) 1.  0 d
_refine_ls_R_factor_all            0.065