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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100246.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_2100246
_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_sum  'Ca Cu Ge2 O6'
_chemical_formula_weight  344.8
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  10.1853(12)
_cell_length_b  9.1959(7)
_cell_length_c  5.2013(6)
_cell_angle_alpha  90
_cell_angle_beta  105.649(12)
_cell_angle_gamma  90
_cell_volume  469.11(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  200
_exptl_crystal_density_diffrn  4.882
_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 0.28359(6) 0.45288(7) 0.80976(13) 0.01053(12) Uani d . 1 . . Ca
  Cu 0.22728(4) 0.66164(4) 0.25643(8) 0.00936(9) Uani d . 1 . . Cu
  GeA 0.04919(3) 0.34920(4) 0.20921(6) 0.00811(8) Uani d . 1 . . Ge
  GeB 0.49121(3) 0.35092(4) 0.40301(7) 0.00852(8) Uani d . 1 . . Ge
  O1A -0.1269(2) 0.3615(2) 0.1155(5) 0.0102(4) Uani d . 1 . . O
  O1B 0.6588(2) 0.3198(2) 0.3779(5) 0.0092(4) Uani d . 1 . . O
  O2A 0.1460(2) 0.4887(3) 0.3771(5) 0.0131(4) Uani d . 1 . . O
  O2B 0.4323(2) 0.5224(2) 0.2612(5) 0.0112(4) Uani d . 1 . . O
  O3A 0.1032(2) 0.1941(2) 0.4183(5) 0.0108(4) Uani d . 1 . . O
  O3B 0.3995(2) 0.2511(2) 0.5901(5) 0.0100(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 0.0102(2) 0.0101(2) 0.0107(3) -0.00004(19) 0.00186(19) 0.0005(2)
  Cu 0.00908(16) 0.00932(16) 0.00860(17) -0.00096(12) 0.00050(12) -0.00023(13)
  GeA 0.00707(13) 0.00836(14) 0.00846(15) -0.00045(10) 0.00133(10)
  -0.00050(11)
  GeB 0.00789(14) 0.00788(14) 0.00999(15) 0.00018(10) 0.00277(10) 0.00073(11)
  O1A 0.0086(9) 0.0117(10) 0.0098(10) 0.0005(7) 0.0017(7) -0.0013(8)
  O1B 0.0070(9) 0.0116(9) 0.0090(10) 0.0011(7) 0.0023(7) 0.0003(8)
  O2A 0.0138(10) 0.0115(10) 0.0116(11) -0.0030(8) -0.0006(8) -0.0010(8)
  O2B 0.0144(10) 0.0084(9) 0.0100(10) 0.0002(8) 0.0016(8) -0.0002(8)
  O3A 0.0114(9) 0.0117(9) 0.0106(10) 0.0029(8) 0.0049(8) 0.0024(8)
  O3B 0.0098(9) 0.0109(9) 0.0091(10) -0.0013(7) 0.0023(7) 0.0019(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(3) ?
  Ca O1A 3_566 2.438(2) ?
  Ca O1B 3_666 2.444(2) ?
  Ca O3A 4_566 2.466(2) ?
  Ca O3B 4_566 2.472(2) ?
  Ca O2B 1_556 2.510(2) ?
  Ca O3B . 2.621(2) ?
  Ca O2B 3_666 3.023(2) ?
  Ca Cu 1_556 3.1828(8) ?
  Ca GeB 3_666 3.3332(7) ?
  Ca GeB 1_556 3.3692(9) ?
  Ca Cu . 3.3774(8) ?
  Cu O1A 3_565 1.941(2) ?
  Cu O1B 3_666 1.950(2) ?
  Cu O2A . 1.972(2) ?
  Cu O1B 2_655 2.095(2) ?
  Cu O1A 2 2.288(2) ?
  Cu GeB 3_666 2.9381(7) ?
  Cu Ca 1_554 3.1828(8) ?
  Cu Ca 4_575 3.5897(8) ?
  GeA O2A . 1.708(2) ?
  GeA O1A . 1.731(2) ?
  GeA O3A . 1.788(2) ?
  GeA O3A 4_565 1.789(2) ?
  GeA Ca 4_565 3.6078(7) ?
  GeA Ca 1_554 3.6881(8) ?
  GeB O1B . 1.770(2) ?
  GeB O2B . 1.775(2) ?
  GeB O3B . 1.776(2) ?
  GeB O3B 4_565 1.892(2) ?
  GeB O2B 3_666 2.069(2) ?
  GeB GeB 3_666 2.9104(7) ?
  GeB Cu 3_666 2.9381(7) ?
  GeB Ca 3_666 3.3332(8) ?
  GeB Ca 1_554 3.3692(9) ?
  GeB Ca 4_565 3.4581(7) ?
  O1A Cu 3_565 1.941(2) ?
  O1A Cu 2_545 2.288(2) ?
  O1A Ca 3_566 2.438(2) ?
  O1B Cu 3_666 1.950(2) ?
  O1B Cu 2_645 2.095(2) ?
  O1B Ca 3_666 2.444(2) ?
  O2B GeB 3_666 2.069(2) ?
  O2B Ca 1_554 2.510(2) ?
  O2B Ca 3_666 3.023(2) ?
  O3A GeA 4_566 1.789(2) ?
  O3A Ca 4_565 2.466(2) ?
  O3B GeB 4_566 1.892(2) ?
  O3B Ca 4_565 2.472(2) ?