#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100245.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_2100245
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  367
_journal_page_last  380
_publ_section_title
;
Crystal structure of the clinopyroxene-type compound
CaCuGe~2~O~6~ between 15 K and 700 K
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'see paper'
_chemical_formula_moiety  'Ca Cu Ge2 O6'
_chemical_formula_sum  'Ca Cu Ge2 O6'
_chemical_formula_weight  344.8
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.1822(12)
_cell_length_b  9.1912(7)
_cell_length_c  5.1995(6)
_cell_angle_alpha  90
_cell_angle_beta  105.636(12)
_cell_angle_gamma  90
_cell_volume  468.60(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  4.887
_diffrn_ambient_temperature  100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca 0.28369(6) 0.45272(7) 0.81034(14) 0.00973(13) Uani d . 1 . . Ca
  Cu 0.22723(4) 0.66177(4) 0.25661(8) 0.00880(10) Uani d . 1 . . Cu
  GeA 0.04923(3) 0.34921(4) 0.20908(7) 0.00786(9) Uani d . 1 . . Ge
  GeB 0.49129(3) 0.35094(4) 0.40383(7) 0.00822(9) Uani d . 1 . . Ge
  O1A -0.1271(2) 0.3617(3) 0.1151(5) 0.0099(4) Uani d . 1 . . O
  O1B 0.6586(2) 0.3198(3) 0.3780(5) 0.0089(4) Uani d . 1 . . O
  O2A 0.1462(3) 0.4887(3) 0.3772(5) 0.0121(4) Uani d . 1 . . O
  O2B 0.4325(3) 0.5225(3) 0.2624(5) 0.0112(4) Uani d . 1 . . O
  O3A 0.1030(2) 0.1940(3) 0.4185(5) 0.0102(4) Uani d . 1 . . O
  O3B 0.3992(2) 0.2511(3) 0.5906(5) 0.0101(4) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ca 0.0090(3) 0.0100(3) 0.0095(3) -0.0001(2) 0.0013(2) 0.0005(2)
  Cu 0.00836(17) 0.00903(17) 0.00795(18) -0.00077(13) 0.00040(13) -0.00003(14)
  GeA 0.00674(15) 0.00861(15) 0.00763(16) -0.00042(10) 0.00091(11)
  -0.00036(11)
  GeB 0.00737(15) 0.00818(15) 0.00895(16) 0.00010(10) 0.00192(11) 0.00042(11)
  O1A 0.0074(9) 0.0117(10) 0.0098(11) 0.0000(8) 0.0010(8) -0.0006(8)
  O1B 0.0062(9) 0.0107(10) 0.0095(10) 0.0011(7) 0.0017(7) 0.0002(8)
  O2A 0.0122(10) 0.0102(10) 0.0119(11) -0.0024(8) -0.0001(8) -0.0010(9)
  O2B 0.0139(10) 0.0089(10) 0.0100(11) 0.0006(8) 0.0017(8) 0.0000(8)
  O3A 0.0108(10) 0.0106(10) 0.0100(11) 0.0024(8) 0.0042(8) 0.0020(8)
  O3B 0.0094(10) 0.0112(10) 0.0096(11) -0.0018(8) 0.0026(8) 0.0017(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca O2A . 2.333(3) ?
  Ca O1A 3_566 2.436(2) ?
  Ca O1B 3_666 2.447(3) ?
  Ca O3A 4_566 2.465(2) ?
  Ca O3B 4_566 2.468(3) ?
  Ca O2B 1_556 2.512(3) ?
  Ca O3B . 2.617(3) ?
  Ca O2B 3_666 3.022(3) ?
  Ca Cu 1_556 3.1820(8) ?
  Ca GeB 3_666 3.3350(8) ?
  Ca GeB 1_556 3.3690(9) ?
  Ca Cu . 3.3792(8) ?
  Cu O1A 3_565 1.939(3) ?
  Cu O1B 3_666 1.949(2) ?
  Cu O2A . 1.970(3) ?
  Cu O1B 2_655 2.095(2) ?
  Cu O1A 2 2.286(2) ?
  Cu GeB 3_666 2.9356(7) ?
  Cu Ca 1_554 3.1820(8) ?
  Cu Ca 4_575 3.5885(8) ?
  GeA O2A . 1.708(2) ?
  GeA O1A . 1.733(2) ?
  GeA O3A 4_565 1.785(3) ?
  GeA O3A . 1.789(2) ?
  GeA Ca 4_565 3.6056(8) ?
  GeA Ca 1_554 3.6838(8) ?
  GeB O1B . 1.768(2) ?
  GeB O2B . 1.774(2) ?
  GeB O3B . 1.776(2) ?
  GeB O3B 4_565 1.894(2) ?
  GeB O2B 3_666 2.060(3) ?
  GeB GeB 3_666 2.9059(7) ?
  GeB Cu 3_666 2.9356(7) ?
  GeB Ca 3_666 3.3350(8) ?
  GeB Ca 1_554 3.3690(9) ?
  GeB Ca 4_565 3.4555(8) ?
  O1A Cu 3_565 1.939(3) ?
  O1A Cu 2_545 2.286(2) ?
  O1A Ca 3_566 2.436(2) ?
  O1B Cu 3_666 1.949(2) ?
  O1B Cu 2_645 2.095(2) ?
  O1B Ca 3_666 2.447(3) ?
  O2B GeB 3_666 2.060(3) ?
  O2B Ca 1_554 2.512(3) ?
  O2B Ca 3_666 3.022(3) ?
  O3A GeA 4_566 1.785(3) ?
  O3A Ca 4_565 2.465(2) ?
  O3B GeB 4_566 1.894(2) ?
  O3B Ca 4_565 2.468(3) ?