#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100257.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_2100257
_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           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/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, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  10.2453(12)
_cell_length_b  9.2118(9)
_cell_length_c  5.4115(7)
_cell_angle_alpha  90
_cell_angle_beta  106.931(14)
_cell_angle_gamma  90
_cell_volume  488.50(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  717(2)
_exptl_crystal_density_diffrn  4.688
_diffrn_ambient_temperature  873
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 0.3009(2) 0.25 0.0246(5) Uani d S 1 . . Ca
  Cu 0 0.90652(14) 0.25 0.0183(3) Uani d S 1 . . Cu
  Ge 0.28317(7) 0.09748(8) 0.21310(14) 0.0161(2) Uani d . 1 . . Ge
  O1 0.1065(5) 0.0931(7) 0.1212(10) 0.0231(11) Uani d . 1 . . O
  O2 0.3605(6) 0.2592(6) 0.3320(12) 0.0313(14) Uani d . 1 . . O
  O3 0.3562(5) 0.0259(6) -0.0208(11) 0.0241(12) 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 0.0289(10) 0.0191(10) 0.0229(11) 0 0.0031(9) 0
  Cu 0.0170(5) 0.0200(6) 0.0152(6) 0 0.0006(4) 0
  Ge 0.0127(3) 0.0174(4) 0.0168(4) 0.0005(3) 0.0020(2) -0.0017(3)
  O1 0.0112(19) 0.036(3) 0.019(3) 0.006(2) -0.0006(19) 0.000(2)
  O2 0.041(3) 0.019(3) 0.033(3) -0.005(2) 0.008(3) -0.007(2)
  O3 0.015(2) 0.032(3) 0.023(3) 0.000(2) 0.003(2) -0.008(2)
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 O2 8_455 2.363(6) ?
  Ca O2 7_556 2.363(6) ?
  Ca O1 2 2.405(6) ?
  Ca O1 . 2.405(6) ?
  Ca O3 8_456 2.705(6) ?
  Ca O3 7 2.705(6) ?
  Ca O3 4 2.712(6) ?
  Ca O3 3_455 2.712(6) ?
  Ca Ge 7_556 3.2391(9) ?
  Ca Ge 8_455 3.2391(9) ?
  Ca Cu 5_565 3.3124(16) ?
  Ca Cu 5_566 3.3124(16) ?
  Cu O1 5_565 1.987(5) ?
  Cu O1 6_566 1.987(5) ?
  Cu O2 3_455 2.109(6) ?
  Cu O2 4 2.109(6) ?
  Cu O1 2_565 2.253(6) ?
  Cu O1 1_565 2.253(6) ?
  Cu Ca 5_565 3.3124(16) ?
  Cu Ca 5_566 3.3124(16) ?
  Cu Ca 1_565 3.633(2) ?
  Ge O2 . 1.722(5) ?
  Ge O1 . 1.732(4) ?
  Ge O3 . 1.774(6) ?
  Ge O3 6_556 1.816(5) ?
  Ge Ca 7_556 3.2391(9) ?
  Ge Ca 3_545 3.4899(19) ?
  O1 Cu 5_565 1.987(5) ?
  O1 Cu 1_545 2.253(6) ?
  O2 Cu 3_545 2.109(6) ?
  O2 Ca 7_556 2.363(6) ?
  O3 Ge 6 1.816(5) ?
  O3 Ca 7 2.705(6) ?
  O3 Ca 3_545 2.712(6) ?
_cod_database_code 2100257