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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100247.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_2100247
_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_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  10.1893(12)
_cell_length_b  9.1996(7)
_cell_length_c  5.2043(6)
_cell_angle_alpha  90
_cell_angle_beta  105.669(12)
_cell_angle_gamma  90
_cell_volume  469.71(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  250.0(10)
_exptl_crystal_density_diffrn  4.876
_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 0.28332(6) 0.45266(7) 0.80927(13) 0.01214(12) Uani d . 1 . . Ca
  Cu 0.22741(4) 0.66155(4) 0.25644(8) 0.01089(9) Uani d . 1 . . Cu
  GeA 0.04914(3) 0.34920(3) 0.20930(6) 0.00942(8) Uani d . 1 . . Ge
  GeB 0.49119(3) 0.35087(3) 0.40209(7) 0.00990(8) Uani d . 1 . . Ge
  O1A -0.1271(2) 0.3615(2) 0.1151(5) 0.0115(4) Uani d . 1 . . O
  O1B 0.6585(2) 0.3200(2) 0.3784(5) 0.0107(4) Uani d . 1 . . O
  O2A 0.1458(2) 0.4889(3) 0.3767(5) 0.0148(4) Uani d . 1 . . O
  O2B 0.4321(2) 0.5219(2) 0.2614(5) 0.0134(4) Uani d . 1 . . O
  O3A 0.1031(2) 0.1940(2) 0.4197(5) 0.0126(4) Uani d . 1 . . O
  O3B 0.3997(2) 0.2512(2) 0.5899(5) 0.0118(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 0.0118(2) 0.0119(2) 0.0121(3) 0.00016(19) 0.00206(18) 0.0008(2)
  Cu 0.01064(16) 0.01099(16) 0.00968(16) -0.00111(12) 0.00041(12) 0.00016(13)
  GeA 0.00807(13) 0.00995(14) 0.00957(15) -0.00047(10) 0.00123(10)
  -0.00044(10)
  GeB 0.00895(13) 0.00955(14) 0.01139(15) 0.00016(10) 0.00309(10) 0.00079(10)
  O1A 0.0092(8) 0.0131(10) 0.0110(10) 0.0000(7) 0.0008(7) -0.0009(7)
  O1B 0.0082(8) 0.0120(9) 0.0114(9) 0.0007(7) 0.0017(7) 0.0004(8)
  O2A 0.0151(10) 0.0134(10) 0.0132(10) -0.0045(8) -0.0011(8) -0.0007(8)
  O2B 0.0177(10) 0.0103(9) 0.0116(10) 0.0013(8) 0.0029(8) 0.0001(8)
  O3A 0.0126(9) 0.0130(9) 0.0126(10) 0.0032(7) 0.0042(7) 0.0027(8)
  O3B 0.0104(9) 0.0137(9) 0.0113(10) -0.0021(7) 0.0028(7) 0.0016(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 . 2.332(2) ?
  Ca O1A 3_566 2.439(2) ?
  Ca O1B 3_666 2.448(2) ?
  Ca O3A 4_566 2.468(2) ?
  Ca O3B 4_566 2.474(2) ?
  Ca O2B 1_556 2.513(2) ?
  Ca O3B . 2.623(2) ?
  Ca O2B 3_666 3.029(2) ?
  Ca Cu 1_556 3.1858(8) ?
  Ca GeB 3_666 3.3347(7) ?
  Ca GeB 1_556 3.3693(8) ?
  Ca Cu . 3.3778(8) ?
  Cu O1A 3_565 1.939(2) ?
  Cu O1B 3_666 1.949(2) ?
  Cu O2A . 1.971(2) ?
  Cu O1B 2_655 2.100(2) ?
  Cu O1A 2 2.290(2) ?
  Cu GeB 3_666 2.9394(6) ?
  Cu Ca 1_554 3.1858(8) ?
  Cu Ca 4_575 3.5933(8) ?
  GeA O2A . 1.708(2) ?
  GeA O1A . 1.733(2) ?
  GeA O3A 4_565 1.783(2) ?
  GeA O3A . 1.793(2) ?
  GeA Ca 4_565 3.6063(7) ?
  GeB O1B . 1.765(2) ?
  GeB O2B . 1.771(2) ?
  GeB O3B . 1.777(2) ?
  GeB O3B 4_565 1.890(2) ?
  GeB O2B 3_666 2.075(2) ?
  GeB GeB 3_666 2.9156(7) ?
  GeB Cu 3_666 2.9394(7) ?
  GeB Ca 3_666 3.3347(7) ?
  GeB Ca 1_554 3.3693(8) ?
  GeB Ca 4_565 3.4590(7) ?
  O1A Cu 3_565 1.939(2) ?
  O1A Cu 2_545 2.290(2) ?
  O1A Ca 3_566 2.439(2) ?
  O1B Cu 3_666 1.949(2) ?
  O1B Cu 2_645 2.100(2) ?
  O1B Ca 3_666 2.448(2) ?
  O2B GeB 3_666 2.075(2) ?
  O2B Ca 1_554 2.513(2) ?
  O2B Ca 3_666 3.029(2) ?
  O3A GeA 4_566 1.783(2) ?
  O3A Ca 4_565 2.468(2) ?
  O3B GeB 4_566 1.890(2) ?
  O3B Ca 4_565 2.474(2) ?
_cod_database_code 2100247