#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011221.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_1011221
_chemical_name_systematic
;
Decacalcium magnesium iron tetraaluminium pentakis(silicate)
bis(disilicate) tetrahydroxide
;
_chemical_name_mineral             'Vesuvianite'
_chemical_compound_source
;
from Franklin, New Jersey and Sanford, Maine
;
_chemical_formula_structural       'Ca10 (Mg Fe) Al4 (Si O4)5 (Si2 O7)2 (O H)4'
_chemical_formula_sum            'Al4 Ca10 Fe H4 Mg O38 Si9'
_[local]_cod_chemical_formula_sum_orig 'H4 Al4 Ca10 Fe Mg O38 Si9'
_publ_section_title
;
The structure of vesuvianite Ca10 Al4 (Mg Fe)2 Si9 O34 (O H)4
;
loop_
_publ_author_name
  'Warren, B E'
  'Modell, D I'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    78
_journal_year                      1931
_journal_page_first                422
_journal_page_last                 432
_cell_length_a                     15.63
_cell_length_b                     15.63
_cell_length_c                     11.83
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2890.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.4
_symmetry_space_group_name_H-M     'P 4/n n c Z1'
_symmetry_Int_Tables_number        126
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2+y,-z'
  'x,1/2-y,1/2-z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2+x,-y,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2+z'
  '-y,-x,1/2-z'
  'y,x,1/2+z'
  '-y,1/2+x,z'
  'y,1/2-x,-z'
  '1/2+y,-x,z'
  '1/2-y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Si4+   4.000
  Ca2+   2.000
  Fe2+   2.000
  Mg2+   2.000
  Al3+   3.000
  O2-   -2.000
  H1+    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
  Si1   Si4+   4 e 0.25 0.25 0. 1.  0 d
  Si2   Si4+  16 k 0.19 0.05 0.87 1.  0 d
  Si3   Si4+  16 k 0.09 -0.17 0.37 1.  0 d
  Ca1   Ca2+   4 ? 0.25 0.25 0.25 1.  0 d
  Ca2   Ca2+  16 k 0.19 0.05 0.36 1.  0 d
  Ca3   Ca2+  16 k 0.09 -0.17 0.88 1.  0 d
  Ca4   Ca2+   4 ? 0.25 -0.25 0.13 1.  0 d
  Fe1   Fe2+   8 f 0. 0. 0. 0.5  0 d
  Mg1   Mg2+   8 f 0. 0. 0. 0.5  0 d
  Al1   Al3+  16 k 0.11 0.11 0.13 1.  0 d
  O1    O2-   16 k 0.22 0.17 0.08 1.  0 d
  O2    O2-   16 k 0.13 0.16 0.28 1.  0 d
  O3    O2-   16 k 0.06 0.22 0.08 1.  0 d
  O4    O2-   16 k 0.07 0.13 0.48 1.  0 d
  O5    O2-   16 k 0.17 0.01 0.18 1.  0 d
  O6    O2-   16 k 0.01 0.06 0.17 1.  0 d
  O7    O2-   16 k -0.05 0.18 0.32 1.  0 d
  O8    O2-   16 k 0.1 -0.08 0.07 1.  0 d
  O9    O2-    8 h 0.16 -0.16 0.25 1.  0 d
  O10   O2-   16 k 0.13 -0.25 0.06 1.  1 d
  H1    H1+   16 k -1. -1. -1. 1.  0 dum