#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008744.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_1008744
_chemical_name_systematic          'Calcium germanate'
_chemical_formula_structural       'Ca (Ge O3)'
_chemical_formula_sum              'Ca Ge O3'
_publ_section_title
;
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
;
loop_
_publ_author_name
  'Barbier, J'
  'Levy, D'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    212
_journal_year                      1997
_journal_page_first                519
_journal_page_last                 528
_cell_length_a                     7.2686(15)
_cell_length_b                     7.5262(15)
_cell_length_c                     8.094(2)
_cell_angle_alpha                  103.44(3)
_cell_angle_beta                   94.42(3)
_cell_angle_gamma                  90.11(3)
_cell_volume                       429.3
_cell_formula_units_Z              6
_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
  Ca2+   2.000
  Ge4+   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
  Ca1   Ca2+   2 i -0.02713(5) 0.24680(5) -0.00951(4) 1.  0 d
  Ca2   Ca2+   2 i 0.26187(5) -0.07445(5) 0.70501(5) 1.  0 d
  Ca3   Ca2+   2 i 0.25918(5) 0.42547(5) 0.70730(5) 1.  0 d
  Ge1   Ge4+   2 i 0.22422(3) 0.05457(2) 0.32260(2) 1.  0 d
  Ge2   Ge4+   2 i 0.22769(3) 0.60715(2) 0.31858(2) 1.  0 d
  Ge3   Ge4+   2 i 0.44842(3) 0.27343(2) 0.09412(2) 1.  0 d
  O1    O2-    2 i 0.6849(2) 0.2701(2) 0.0949(2) 1.  0 d
  O2    O2-    2 i 0.2910(2) 0.2249(2) -0.0805(2) 1.  0 d
  O3    O2-    2 i 0.0303(2) 0.5282(2) 0.1887(2) 1.  0 d
  O4    O2-    2 i 0.4213(2) 0.4960(2) 0.2239(2) 1.  0 d
  O5    O2-    2 i 0.0276(2) 0.0691(2) 0.1928(2) 1.  0 d
  O6    O2-    2 i 0.4186(2) 0.1302(2) 0.2379(2) 1.  0 d
  O7    O2-    2 i 0.2242(3) 0.1383(2) 0.5361(2) 1.  0 d
  O8    O2-    2 i 0.2316(2) 0.6243(2) 0.5310(2) 1.  0 d
  O9    O2-    2 i 0.2661(3) -0.1783(2) 0.2782(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ca1   0.00734(12) 0.00019(9) 0.00115(10) 0.00726(11) 0.00169(9) 0.00721(12)
  Ca2   0.00858(13) 0.00128(10) 0.00128(11) 0.00854(12) 0.00368(10) 0.01010(13)
  Ca3   0.00802(12) -0.00074(9) 0.00105(10) 0.00729(11) 0.00088(9) 0.00767(12)
  Ge1   0.00664(7) -0.00056(5) -0.00020(5) 0.00537(6) 0.00158(5) 0.00548(7)
  Ge2   0.00662(7) 0.00062(5) -0.00022(5) 0.00562(6) 0.00124(5) 0.00562(7)
  Ge3   0.00491(7) 0.00005(5) -0.00012(5) 0.00614(6) 0.00144(5) 0.00615(7)
  O1    0.0059(5) .0000(4) 0.0015(4) 0.0114(5) 0.0026(4) 0.0096(5)
  O2    0.0082(5) -0.0008(4) -0.0017(4) 0.0114(5) 0.0020(4) 0.0074(5)
  O3    0.0069(5) -0.0005(4) -0.0015(4) 0.0126(5) -0.0001(4) 0.0088(5)
  O4    0.0078(5) 0.0022(4) 0.0010(5) 0.0075(5) -0.0027(4) 0.0160(6)
  O5    0.0079(5) 0.0006(4) -0.0013(4) 0.0154(6) 0.0045(4) 0.0087(5)
  O6    0.0080(5) -0.0022(5) -0.0007(5) 0.0170(6) 0.0116(5) 0.0166(6)
  O7    0.0246(8) -0.0003(5) 0.0001(5) 0.0106(5) 0.0005(4) 0.0060(5)
  O8    0.0196(7) 0.0007(5) 0.0006(5) 0.0142(6) 0.0029(4) 0.0070(5)
  O9    0.0329(10) 0.0036(6) 0.0126(8) 0.0054(5) 0.0055(5) 0.0274(9)
_refine_ls_R_factor_all            0.0686