#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100258.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_2100258
_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
;
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
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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  10.2405(12)
_cell_length_b  9.1780(8)
_cell_length_c  5.4003(7)
_cell_angle_alpha  90
_cell_angle_beta  107.072(11)
_cell_angle_gamma  90
_cell_volume  485.19(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  729(2)
_exptl_crystal_density_diffrn  4.72
_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 0.30077(17) 0.25 0.0207(4) Uani d S 1 . . Ca
  Cu 0 0.90638(11) 0.25 0.0159(2) Uani d S 1 . . Cu
  Ge 0.28308(5) 0.09741(6) 0.21294(11) 0.01320(19) Uani d . 1 . . Ge
  O1 0.1064(3) 0.0916(5) 0.1211(8) 0.0195(8) Uani d . 1 . . O
  O2 0.3599(4) 0.2586(4) 0.3324(9) 0.0301(11) Uani d . 1 . . O
  O3 0.3558(4) 0.0266(5) -0.0208(8) 0.0204(9) 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 0.0253(8) 0.0193(8) 0.0164(9) 0 0.0045(7) 0
  Cu 0.0153(4) 0.0212(4) 0.0095(5) 0 0.0010(4) 0
  Ge 0.0111(3) 0.0172(3) 0.0112(3) 0.0004(2) 0.0030(2) -0.0016(3)
  O1 0.0096(14) 0.035(2) 0.012(2) 0.0061(17) -0.0009(15) 0.0016(18)
  O2 0.036(2) 0.023(2) 0.029(3) -0.0069(16) 0.005(2) -0.0091(18)
  O3 0.0146(17) 0.031(2) 0.015(2) 0.0009(15) 0.0028(17) -0.0097(17)
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 2.354(4) ?
  Ca O2 7_556 2.354(4) ?
  Ca O1 2 2.409(4) ?
  Ca O1 . 2.409(4) ?
  Ca O3 7 2.701(4) ?
  Ca O3 8_456 2.701(4) ?
  Ca O3 4 2.711(4) ?
  Ca O3 3_455 2.711(4) ?
  Ca Ge 7_556 3.2306(8) ?
  Ca Ge 8_455 3.2306(8) ?
  Ca Cu 5_565 3.3023(12) ?
  Ca Cu 5_566 3.3023(12) ?
  Cu O1 6_566 1.980(4) ?
  Cu O1 5_565 1.980(4) ?
  Cu O2 3_455 2.115(5) ?
  Cu O2 4 2.115(5) ?
  Cu O1 1_565 2.237(4) ?
  Cu O1 2_565 2.237(4) ?
  Cu Ca 5_565 3.3023(12) ?
  Cu Ca 5_566 3.3023(12) ?
  Cu Ca 1_565 3.6197(17) ?
  Ge O2 . 1.710(4) ?
  Ge O1 . 1.731(3) ?
  Ge O3 . 1.767(4) ?
  Ge O3 6_556 1.813(4) ?
  Ge Ca 7_556 3.2306(8) ?
  Ge Ca 3_545 3.4822(13) ?
  O1 Cu 5_565 1.980(4) ?
  O1 Cu 1_545 2.237(4) ?
  O2 Cu 3_545 2.115(4) ?
  O2 Ca 7_556 2.354(4) ?
  O3 Ge 6 1.813(4) ?
  O3 Ca 7 2.701(4) ?
  O3 Ca 3_545 2.711(4) ?