#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://puma.ibt.lt/cod/cif/1/1001031.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_1001031
_chemical_name_systematic
;
Aluminium calcium iron iron(III) magnesium titanium silicate hydroxide
hydrate *
;
_chemical_formula_structural
;
Mg4.04 Ca.86 Al3.36 Fe.41 Si5.53 Ti.08 O20 (O H)4.1 (H2 O)6.32
;
_chemical_formula_analytical
;
Si5.54 Al2.36 Fe0.12 Mg4.38 Al0.96 Fe0.28 Ti0.08 F0.30 (O H)3.70 O20
Ca0.9 (H2 O)6.32
;
_chemical_formula_sum
;
H16.74 Al3.36 Ca.86 Fe.41 Mg4.04 O30.42 Si5.53 Ti.08
;
_publ_section_title
;
Problemes d'ordre-desordre dans les vermiculites structure du mineral
calcique hydrate a 2 couches
;
loop_
_publ_author_name
  'de=la=Calle, C'
  'Pezerat, H'
  'Gasperin, M'
_journal_name_full                 'Journal de Physique (Paris), Colloque.'
_journal_coden_ASTM                JPQCAK
_journal_volume                    38
_journal_year                      1977
_journal_page_first                128
_journal_page_last                 133
_cell_length_a                     5.351
_cell_length_b                     9.262
_cell_length_c                     15.03
_cell_angle_alpha                  90
_cell_angle_beta                   96.83
_cell_angle_gamma                  90
_cell_volume                       739.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Si4+   4.000
  Al3+   3.000
  Fe3+   3.000
  Mg2+   2.000
  Fe2+   2.000
  Ti4+   4.000
  O2-   -2.000
  Ca2+   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+   8 j 0.394 0.167 0.183 0.691  0 d
  Al1   Al3+   8 j 0.394 0.167 0.183 0.294  0 d
  Fe1   Fe3+   8 j 0.394 0.167 0.183 0.015  0 d
  Mg1   Mg2+   4 g 0. 0.167 0. 0.674  0 d
  Al2   Al3+   4 g 0. 0.167 0. 0.168  0 d
  Fe2   Fe2+   4 g 0. 0.167 0. 0.021  0 d
  Fe3   Fe3+   4 g 0. 0.167 0. 0.028  0 d
  Ti1   Ti4+   4 g 0. 0.167 0. 0.014  0 d
  Mg2   Mg2+   2 b 0. 0.5 0. 0.674  0 d
  Al3   Al3+   2 b 0. 0.5 0. 0.168  0 d
  Fe4   Fe2+   2 b 0. 0.5 0. 0.021  0 d
  Fe5   Fe3+   2 b 0. 0.5 0. 0.028  0 d
  Ti2   Ti4+   2 b 0. 0.5 0. 0.014  0 d
  O1    O2-    4 i 0.855 0. 0.064 1.  0 d
  O2    O2-    8 j 0.353 0.167 0.077 1.  0 d
  O3    O2-    8 j 0.138 0.231 0.222 1.  0 d
  O4    O2-    4 i 0.444 0. 0.216 1.  0 d
  Ca1   Ca2+   4 h 0. 0.333 0.5 0.115  0 d
  Ca2   Ca2+   4 h 0. 0.036 0.5 0.1  0 d
  O5    O2-    8 j 0.12 0.141 0.4 0.22  0 d
  O6    O2-    8 j 0.27 0.355 0.408 0.11  0 d
  O7    O2-    4 i 0.45 0.5 0.342 0.2  0 d
  O8    O2-    4 i 0.45 0. 0.49 0.2  0 d
  O9    O2-    8 j 0.27 0.228 0.41 0.15  0 d
  O10   O2-    4 i 0.125 0.5 0.391 0.22  0 d
  H1    H1+    8 j -1. -1. -1. 2.08  0 dum
_refine_ls_R_factor_all            0.168
