#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000209.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_5000209
_chemical_name_systematic          'Trimagnesium heptaborate chloride'
_chemical_name_mineral             'Boracite'
loop_
_publ_author_name
  'Dowty, E'
  'Clark, J R'
_journal_name_full                 'Solid State Communications'
_journal_volume                    10
_journal_year                      1972
_journal_page_first                543
_journal_page_last                 548
_cell_length_a                     8.5496(6)
_cell_length_b                     8.5496(6)
_cell_length_c                     12.0910(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       883.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_Int_Tables_number        29
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  B3+    3.000
  O2-   -2.000
  Cl1-  -1.000
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
  Mg1   Mg2+   4 a 0.2417(2) 0.7488(3) 0.4756(2) 1.  0 d
  Mg2   Mg2+   4 a 0.4851(2) 0.9704(3) 0.2525(2) 1.  0 d
  Mg3   Mg2+   4 a 0.4850(2) 0.5283(3) 0.2500(2) 1.  0 d
  B1    B3+    4 a 0.498(1) 0.998(1) 0.500(1) 1.  0 d
  B2    B3+    4 a 0.256(1) 0.249(1) 0.247(1) 1.  0 d
  B3    B3+    4 a 0.498(1) 0.502(1) 0.500(1) 1.  0 d
  B4    B3+    4 a 0.252(1) 0.404(1) 0.419(1) 1.  0 d
  B5    B3+    4 a 0.254(1) 0.096(1) 0.421(1) 1.  0 d
  B6    B3+    4 a 0.405(1) 0.250(1) 0.572(1) 1.  0 d
  B7    B3+    4 a 0.547(1) 0.750(1) 0.600(1) 1.  0 d
  O1    O2-    4 a 0.2672(4) 0.2493(5) 0.4901(4) 1.  0 d
  O2    O2-    4 a 0.3324(4) 0.9719(4) 0.4781(4) 1.  0 d
  O3    O2-    4 a 0.4106(4) 0.4606(4) 0.4006(4) 1.  0 d
  O4    O2-    4 a 0.3289(4) 0.1253(4) 0.3143(4) 1.  0 d
  O5    O2-    4 a 0.1643(4) 0.5201(4) 0.4800(4) 1.  0 d
  O6    O2-    4 a 0.0896(4) 0.0572(4) 0.4046(4) 1.  0 d
  O7    O2-    4 a 0.1770(4) 0.3653(4) 0.3158(4) 1.  0 d
  O8    O2-    4 a 0.3830(4) 0.3301(4) 0.1852(4) 1.  0 d
  O9    O2-    4 a 0.5385(4) 0.9113(4) 0.6053(4) 1.  0 d
  O10   O2-    4 a 0.5337(4) 0.1629(4) 0.5212(4) 1.  0 d
  O11   O2-    4 a 0.3609(4) 0.1743(4) 0.6751(4) 1.  0 d
  O12   O2-    4 a 0.4504(4) 0.4097(4) 0.5952(4) 1.  0 d
  O13   O2-    4 a 0.4574(4) 0.6706(4) 0.5248(4) 1.  0 d
  Cl1   Cl1-   4 a 0.2741(1) 0.7494(2) 0.2605 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 5000209