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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/2/2100244.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_2100244
_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  '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  10.1798(12)
_cell_length_b  9.1869(7)
_cell_length_c  5.1978(6)
_cell_angle_alpha  90
_cell_angle_beta  105.614(12)
_cell_angle_gamma  90
_cell_volume  468.16(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  4.892
_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 0.28387(6) 0.45280(7) 0.81060(13) 0.00915(12) Uani d . 1 . . Ca
  Cu 0.22729(4) 0.66186(4) 0.25667(8) 0.00821(9) Uani d . 1 . . Cu
  GeA 0.04922(3) 0.34927(3) 0.20904(7) 0.00753(9) Uani d . 1 . . Ge
  GeB 0.49134(3) 0.35095(3) 0.40437(7) 0.00778(9) Uani d . 1 . . Ge
  O1A -0.1274(2) 0.3619(3) 0.1155(5) 0.0100(4) Uani d . 1 . . O
  O1B 0.6584(2) 0.3197(2) 0.3777(5) 0.0095(4) Uani d . 1 . . O
  O2A 0.1465(2) 0.4888(3) 0.3774(5) 0.0111(4) Uani d . 1 . . O
  O2B 0.4326(2) 0.5225(2) 0.2629(5) 0.0098(4) Uani d . 1 . . O
  O3A 0.1028(2) 0.1936(2) 0.4183(5) 0.0102(4) Uani d . 1 . . O
  O3B 0.3994(2) 0.2514(2) 0.5919(5) 0.0094(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 0.0082(2) 0.0091(2) 0.0098(3) 0.00001(19) 0.00183(18) 0.00048(19)
  Cu 0.00767(16) 0.00815(16) 0.00798(17) -0.00054(12) 0.00067(12) -0.00010(13)
  GeA 0.00645(14) 0.00756(14) 0.00815(15) -0.00009(10) 0.00121(10)
  -0.00019(10)
  GeB 0.00704(14) 0.00741(14) 0.00886(15) -0.00010(10) 0.00207(10) 0.00037(10)
  O1A 0.0071(9) 0.0116(10) 0.0106(10) -0.0003(7) 0.0011(7) -0.0008(8)
  O1B 0.0072(9) 0.0097(9) 0.0110(10) 0.0006(7) 0.0016(7) -0.0005(8)
  O2A 0.0123(10) 0.0086(9) 0.0108(10) -0.0024(7) 0.0004(8) -0.0002(8)
  O2B 0.0112(9) 0.0075(9) 0.0104(10) 0.0005(7) 0.0022(8) 0.0003(8)
  O3A 0.0115(9) 0.0105(9) 0.0094(10) 0.0017(8) 0.0041(8) 0.0019(8)
  O3B 0.0083(9) 0.0114(10) 0.0092(10) -0.0008(7) 0.0031(7) 0.0005(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 2.432(2) ?
  Ca O1B 3_666 2.445(2) ?
  Ca O3A 4_566 2.465(2) ?
  Ca O3B 4_566 2.473(2) ?
  Ca O2B 1_556 2.512(2) ?
  Ca O3B . 2.612(2) ?
  Ca O2B 3_666 3.021(2) ?
  Ca Cu 1_556 3.1804(8) ?
  Ca GeB 3_666 3.3334(7) ?
  Ca GeB 1_556 3.3694(9) ?
  Ca Cu . 3.3790(8) ?
  Cu O1A 3_565 1.940(2) ?
  Cu O1B 3_666 1.950(2) ?
  Cu O2A . 1.969(2) ?
  Cu O1B 2_655 2.093(2) ?
  Cu O1A 2 2.284(2) ?
  Cu GeB 3_666 2.9335(7) ?
  Cu Ca 1_554 3.1804(8) ?
  Cu Ca 4_575 3.5855(8) ?
  GeA O2A . 1.710(2) ?
  GeA O1A . 1.735(2) ?
  GeA O3A 4_565 1.783(2) ?
  GeA O3A . 1.790(2) ?
  GeA Ca 4_565 3.6065(7) ?
  GeA Ca 1_554 3.6828(8) ?
  GeB O1B . 1.767(2) ?
  GeB O2B . 1.774(2) ?
  GeB O3B . 1.776(2) ?
  GeB O3B 4_565 1.892(2) ?
  GeB O2B 3_666 2.055(2) ?
  GeB GeB 3_666 2.9026(7) ?
  GeB Cu 3_666 2.9335(7) ?
  GeB Ca 3_666 3.3334(7) ?
  GeB Ca 1_554 3.3694(9) ?
  GeB Ca 4_565 3.4542(7) ?
  O1A Cu 3_565 1.940(2) ?
  O1A Cu 2_545 2.284(2) ?
  O1A Ca 3_566 2.432(2) ?
  O1B Cu 3_666 1.950(2) ?
  O1B Cu 2_645 2.093(2) ?
  O1B Ca 3_666 2.445(2) ?
  O2B GeB 3_666 2.055(2) ?
  O2B Ca 1_554 2.512(2) ?
  O2B Ca 3_666 3.021(2) ?
  O3A GeA 4_566 1.783(2) ?
  O3A Ca 4_565 2.465(2) ?
  O3B GeB 4_566 1.892(2) ?
  O3B Ca 4_565 2.473(2) ?