#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000034.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_Anorthite

_chemical_name_systematic          'Calcium tecto-dialumodisilicate'
_chemical_name_mineral             'Anorthite'
_chemical_compound_source          'from Val Plasmeda, Tyrol, Austria'
_chemical_formula_structural       'Ca (Al2 Si2 O8)'
_chemical_formula_sum              'Al2 Ca O8 Si2'

_publ_section_title                'A refinement of the structure of anorthite'
loop_
_publ_author_name                  
  'Wainwright, J E'
  'Starkey, J'
_journal_name_full                 
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    133
_journal_year                      1971
_journal_page_first                75
_journal_page_last                 84

_cell_length_a                     8.173(1)
_cell_length_b                     12.869(1)
_cell_length_c                     14.165(1)
_cell_angle_alpha                  93.113(6)
_cell_angle_beta                   115.913(6)
_cell_angle_gamma                  91.261(6)
_cell_volume                       1336.3
_cell_formula_units_Z              8

_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '-x,-y,-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Ca2+   2.000
  Si4+   4.000
  Al3+   3.000

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
  O1    O2-    2 i 0.0269(4) 0.1242(3) 0.9960(4) 1.  0 d
  O2    O2-    2 i 0.9812(4) 0.1257(3) 0.4835(3) 1.  0 d
  O3    O2-    2 i 0.4875(4) 0.6241(4) 0.4868(4) 1.  0 d
  O4    O2-    2 i 0.5169(3) 0.6247(3) 0.9966(4) 1.  0 d
  O5    O2-    2 i 0.5744(4) 0.9913(3) 0.1434(4) 1.  0 d
  O6    O2-    2 i 0.5720(4) 0.9897(4) 0.6379(4) 1.  0 d
  O7    O2-    2 i 0.0731(3) 0.4875(4) 0.6354(4) 1.  0 d
  O8    O2-    2 i 0.0734(3) 0.4932(3) 0.1386(4) 1.  0 d
  O9    O2-    2 i 0.8154(5) 0.1018(4) 0.0806(4) 1.  0 d
  O10   O2-    2 i 0.8124(4) 0.0968(4) 0.6057(4) 1.  0 d
  O11   O2-    2 i 0.3325(4) 0.5957(3) 0.6047(4) 1.  0 d
  O12   O2-    2 i 0.2854(4) 0.6034(3) 0.0798(4) 1.  0 d
  O13   O2-    2 i 0.8175(5) 0.8554(4) 0.1443(3) 1.  0 d
  O14   O2-    2 i 0.8113(4) 0.8518(4) 0.6034(4) 1.  0 d
  O15   O2-    2 i 0.2987(4) 0.3559(4) 0.6115(4) 1.  0 d
  O16   O2-    2 i 0.3419(4) 0.3587(3) 0.1333(3) 1.  0 d
  O17   O2-    2 i 0.0141(4) 0.2796(3) 0.1351(4) 1.  0 d
  O18   O2-    2 i 0.0205(4) 0.2909(3) 0.6474(4) 1.  0 d
  O19   O2-    2 i 0.5094(3) 0.7769(3) 0.6344(4) 1.  0 d
  O20   O2-    2 i 0.5092(4) 0.7965(3) 0.1510(3) 1.  0 d
  O21   O2-    2 i 0.0008(2) 0.6806(3) 0.1044(3) 1.  0 d
  O22   O2-    2 i 0.0089(3) 0.6899(4) 0.6013(3) 1.  0 d
  O23   O2-    2 i 0.5165(4) 0.1788(3) 0.6101(3) 1.  0 d
  O24   O2-    2 i 0.5071(3) 0.1963(3) 0.0975(3) 1.  0 d
  O25   O2-    2 i 0.1826(3) 0.1059(2) 0.1917(3) 1.  0 d
  O26   O2-    2 i 0.2155(3) 0.1025(2) 0.6847(4) 1.  0 d
  O27   O2-    2 i 0.6989(3) 0.6079(4) 0.6790(4) 1.  0 d
  O28   O2-    2 i 0.6908(4) 0.6043(3) 0.2019(2) 1.  0 d
  O29   O2-    2 i 0.2038(2) 0.8740(3) 0.2107(2) 1.  0 d
  O30   O2-    2 i 0.1709(2) 0.8564(4) 0.7197(3) 1.  0 d
  O31   O2-    2 i 0.6884(3) 0.3628(4) 0.7332(4) 1.  0 d
  O32   O2-    2 i 0.7006(3) 0.3697(4) 0.1970(2) 1.  0 d
  Ca1   Ca2+   2 i 0.2651(2) 0.9864(1) 0.0867(1) 1.  0 d
  Ca2   Ca2+   2 i 0.2692(2) 0.0312(1) 0.5435(1) 1.  0 d
  Ca3   Ca2+   2 i 0.7737(2) 0.5359(1) 0.5412(1) 1.  0 d
  Ca4   Ca2+   2 i 0.7634(2) 0.5052(1) 0.0747(1) 1.  0 d
  Si1   Si4+   2 i 0.0092(2) 0.1592(1) 0.1044(1) 1.  0 d
  Al1   Al3+   2 i 0.0066(2) 0.1610(1) 0.6112(1) 1.  0 d
  Si2   Si4+   2 i 0.5062(2) 0.6560(1) 0.6042(1) 1.  0 d
  Al2   Al3+   2 i 0.4984(2) 0.6658(1) 0.1128(1) 1.  0 d
  Al3   Al3+   2 i 0.9912(2) 0.8152(1) 0.1176(1) 1.  0 d
  Si3   Si4+   2 i 0.0061(2) 0.8154(1) 0.6135(1) 1.  0 d
  Al4   Al3+   2 i 0.5073(3) 0.3145(1) 0.6212(1) 1.  0 d
  Si4   Si4+   2 i 0.5041(2) 0.3204(1) 0.1099(1) 1.  0 d
  Al5   Al3+   2 i 0.6845(2) 0.1130(1) 0.1519(1) 1.  0 d
  Si5   Si4+   2 i 0.6814(2) 0.1034(1) 0.6646(1) 1.  0 d
  Al6   Al3+   2 i 0.1907(2) 0.6110(1) 0.6674(1) 1.  0 d
  Si6   Si4+   2 i 0.1713(2) 0.6067(1) 0.1495(1) 1.  0 d
  Si7   Si4+   2 i 0.6742(2) 0.8829(1) 0.1876(1) 1.  0 d
  Al7   Al3+   2 i 0.6809(2) 0.8719(1) 0.6725(1) 1.  0 d
  Si8   Si4+   2 i 0.1762(2) 0.3789(1) 0.6734(1) 1.  0 d
  Al8   Al3+   2 i 0.1852(2) 0.3775(1) 0.1816(1) 1.  0 d

_refine_ls_R_factor_all            0.06