#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100022.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_1100022
_chemical_name_systematic          'CALCIUM STRONTIUM SILICATE'
_chemical_formula_structural       'CA SR SI O4'
_chemical_formula_sum              'Ca O4 Si Sr'
_publ_section_title
;
The crystal structure of $-alpha'-modification of dicalcium silicate Ca
(Ca, Sr) Si O~4~
;
loop_
_publ_author_name
  'Il'inets, A M'
  'Nevskii, N N'
  'Ilyukhin, V V'
  'Bikbau, M Y'
  'Belov, N V'
_journal_name_full                 'Doklady Akademii Nauk SSSR'
_journal_volume                    267
_journal_year                      1982
_journal_page_first                641
_journal_page_last                 644
_cell_length_a                     20.871(2)
_cell_length_b                     9.496(1)
_cell_length_c                     5.600(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1109.9
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Ca2+   2.000
  Si4+   4.000
  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
  Sr1   Sr2+   4 a 0.279(1) 0.421(2) 0.740(3) 1.  0 d
  Sr2   Sr2+   4 a 0.445(1) 0.078(2) 0.766(3) 1.  0 d
  Sr3   Sr2+   4 a 0.111(1) 0.078(2) 0.752(3) 1.  0 d
  Ca1   Ca2+   4 a 0.001(1) 0.200(2) 0.267(3) 1.  0 d
  Ca2   Ca2+   4 a 0.335(1) 0.200(2) 0.237(3) 1.  0 d
  Ca3   Ca2+   4 a 0.168(1) 0.299(2) 0.246(3) 1.  0 d
  Si1   Si4+   4 a 0.259(2) 0.083(5) 0.740(7) 1.  0 d
  Si2   Si4+   4 a 0.427(2) 0.416(5) 0.749(7) 1.  0 d
  Si3   Si4+   4 a 0.092(2) 0.416(5) 0.760(7) 1.  0 d
  O1    O2-    4 a 0.111(2) 0.065(5) 0.318(7) 1.  0 d
  O2    O2-    4 a 0.445(2) 0.067(5) 0.322(7) 1.  0 d
  O3    O2-    4 a 0.249(2) 0.194(5) 0.531(7) 1.  0 d
  O4    O2-    4 a 0.065(2) 0.328(5) 0.987(7) 1.  0 d
  O5    O2-    4 a 0.227(2) 0.156(5) 0.981(7) 1.  0 d
  O6    O2-    4 a 0.083(2) 0.309(5) 0.542(7) 1.  0 d
  O7    O2-    4 a 0.281(2) 0.436(5) 0.3 1.  0 d
  O8    O2-    4 a 0.333(2) 0.061(5) 0.820(7) 1.  0 d
  O9    O2-    4 a 0.166(2) 0.431(5) 0.813(7) 1.  0 d
  O10   O2-    4 a 0.403(2) 0.328(5) 0.978(7) 1.  0 d
  O11   O2-    4 a 0.002(2) 0.056(5) 0.753(7) 1.  0 d
  O12   O2-    4 a 0.403(2) 0.341(5) 0.500(7) 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 1100022