#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100260.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_2100260
_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  10.2448(12)
_cell_length_b  9.1898(9)
_cell_length_c  5.4023(7)
_cell_angle_alpha  90
_cell_angle_beta  107.090(14)
_cell_angle_gamma  90
_cell_volume  486.16(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  796(2)
_exptl_crystal_density_diffrn  4.711
_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 0.3008(2) 0.25 0.0243(4) Uani d S 1 . . Ca
  Cu 0 0.90668(13) 0.25 0.0180(3) Uani d SD 1 . . Cu
  Ge 0.28310(6) 0.09739(6) 0.21290(12) 0.0154(2) Uani d . 1 . . Ge
  O1 0.1062(4) 0.0921(6) 0.1196(3) 0.0223(9) Uani d . 1 . . O
  O2 0.3591(4) 0.2581(4) 0.3332(10) 0.0342(12) Uani d . 1 . . O
  O3 0.3563(4) 0.0253(5) -0.0207(9) 0.0232(10) 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 0.0292(9) 0.0212(9) 0.0201(10) 0 0.0037(8) 0
  Cu 0.0171(4) 0.0220(5) 0.0128(5) 0 0.0012(4) 0
  Ge 0.0126(3) 0.0196(3) 0.0136(3) 0.0003(3) 0.0030(2) -0.0019(3)
  O1 0.0115(17) 0.037(2) 0.016(2) 0.0088(19) 0.0007(16) -0.001(2)
  O2 0.041(3) 0.025(2) 0.034(3) -0.004(2) 0.006(2) -0.005(2)
  O3 0.019(2) 0.034(3) 0.016(2) -0.0032(18) 0.0044(18) -0.0079(19)
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 2.353(5) ?
  Ca O2 7_556 2.353(5) ?
  Ca O1 2 2.410(5) ?
  Ca O1 . 2.410(5) ?
  Ca O3 4 2.701(5) ?
  Ca O3 3_455 2.701(5) ?
  Ca O3 7 2.706(5) ?
  Ca O3 8_456 2.706(5) ?
  Ca Ge 7_556 3.2314(9) ?
  Ca Ge 8_455 3.2314(9) ?
  Ca Cu 5_565 3.3066(15) ?
  Ca Cu 5_566 3.3066(15) ?
  Cu O1 5_565 1.9731(11) ?
  Cu O1 6_566 1.9731(11) ?
  Cu O2 3_455 2.1288(11) ?
  Cu O2 4 2.1288(11) ?
  Cu O1 2_565 2.244(5) ?
  Cu O1 1_565 2.244(5) ?
  Cu Ca 5_565 3.3066(15) ?
  Cu Ca 5_566 3.3066(15) ?
  Cu Ca 1_565 3.6223(19) ?
  Ge O2 . 1.707(4) ?
  Ge O1 . 1.733(4) ?
  Ge O3 . 1.775(5) ?
  Ge O3 6_556 1.809(4) ?
  Ge Ca 7_556 3.2314(9) ?
  Ge Ca 3_545 3.4846(16) ?
  O1 Cu 5_565 1.9731(11) ?
  O1 Cu 1_545 2.244(5) ?
  O2 Cu 3_545 2.1288(10) ?
  O2 Ca 7_556 2.353(5) ?
  O3 Ge 6 1.809(4) ?
  O3 Ca 3_545 2.701(5) ?
  O3 Ca 7 2.706(5) ?