#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100256.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_2100256
_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_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+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.2180(12)
_cell_length_b  9.2536(7)
_cell_length_c  5.2468(6)
_cell_angle_alpha  90
_cell_angle_beta  105.975(12)
_cell_angle_gamma  90
_cell_volume  476.94(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  654(2)
_exptl_crystal_density_diffrn  4.802
_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 0.27995(13) 0.45221(13) 0.8007(3) 0.0179(3) Uani d . 1 . . Ca
  Cu 0.22971(7) 0.65993(8) 0.25470(13) 0.01462(19) Uani d . 1 . . Cu
  GeA 0.04801(5) 0.34921(7) 0.21127(12) 0.01001(15) Uani d . 1 . . Ge
  GeB 0.48866(6) 0.34967(7) 0.38415(13) 0.01411(16) Uani d . 1 . . Ge
  O1A -0.1279(4) 0.3597(5) 0.1153(8) 0.0167(9) Uani d . 1 . . O
  O1B 0.6579(4) 0.3203(4) 0.3833(8) 0.0117(9) Uani d . 1 . . O
  O2A 0.1426(5) 0.4910(5) 0.3712(10) 0.0222(12) Uani d . 1 . . O
  O2B 0.4299(5) 0.5192(4) 0.2562(10) 0.0235(11) Uani d . 1 . . O
  O3A 0.1040(4) 0.1987(5) 0.4301(9) 0.0163(10) Uani d . 1 . . O
  O3B 0.4004(4) 0.2542(5) 0.5776(9) 0.0153(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 0.0200(6) 0.0172(5) 0.0164(7) 0.0011(5) 0.0047(5) 0.0022(5)
  Cu 0.0157(3) 0.0146(3) 0.0108(4) -0.0029(3) -0.0011(3) -0.0001(3)
  GeA 0.0091(3) 0.0104(3) 0.0096(3) -0.0011(2) 0.0009(2) -0.0002(2)
  GeB 0.0114(3) 0.0118(3) 0.0206(3) 0.0021(2) 0.0069(2) 0.0045(3)
  O1A 0.0096(17) 0.022(2) 0.015(2) 0.0052(17) -0.0032(16) -0.0025(19)
  O1B 0.0112(17) 0.013(2) 0.010(2) 0.0003(13) 0.0020(16) -0.0019(14)
  O2A 0.032(3) 0.015(2) 0.016(3) -0.0145(17) 0.000(2) -0.0045(17)
  O2B 0.036(3) 0.013(2) 0.022(3) 0.0045(18) 0.009(2) 0.0065(18)
  O3A 0.020(2) 0.021(2) 0.010(2) 0.0029(15) 0.0065(19) 0.0052(16)
  O3B 0.0131(19) 0.023(2) 0.010(2) -0.0066(15) 0.0030(18) 0.0025(16)
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(5) ?
  Ca O1A 3_566 2.452(4) ?
  Ca O1B 3_666 2.471(4) ?
  Ca O3B 4_566 2.507(4) ?
  Ca O3A 4_566 2.512(5) ?
  Ca O2B 1_556 2.535(5) ?
  Ca O3B . 2.652(5) ?
  Ca O2B 3_666 3.072(5) ?
  Ca Cu 1_556 3.2101(17) ?
  Ca GeB 3_666 3.3399(15) ?
  Ca GeB 1_556 3.3503(15) ?
  Ca Cu . 3.3700(16) ?
  Cu O1B 3_666 1.939(4) ?
  Cu O1A 3_565 1.942(4) ?
  Cu O2A . 1.977(5) ?
  Cu O1B 2_655 2.122(4) ?
  Cu O1A 2 2.314(5) ?
  Cu O2B . 2.423(5) ?
  Cu GeB 3_666 2.9797(10) ?
  Cu Ca 1_554 3.2101(17) ?
  Cu Ca 4_575 3.6242(13) ?
  GeA O2A . 1.707(4) ?
  GeA O1A . 1.731(4) ?
  GeA O3A 4_565 1.779(5) ?
  GeA O3A . 1.796(4) ?
  GeA Ca 4_565 3.6062(14) ?
  GeB O2B . 1.747(4) ?
  GeB O1B . 1.751(4) ?
  GeB O3B . 1.769(5) ?
  GeB O3B 4_565 1.878(4) ?
  GeB O2B 3_666 2.204(5) ?
  GeB Cu 3_666 2.9797(10) ?
  GeB Ca 3_666 3.3399(15) ?
  GeB Ca 1_554 3.3503(15) ?
  GeB Ca 4_565 3.4683(14) ?
  O1A Cu 3_565 1.942(4) ?
  O1A Cu 2_545 2.314(5) ?
  O1A Ca 3_566 2.452(4) ?
  O1B Cu 3_666 1.939(4) ?
  O1B Cu 2_645 2.122(4) ?
  O1B Ca 3_666 2.471(4) ?
  O2B GeB 3_666 2.204(5) ?
  O2B Ca 1_554 2.535(5) ?
  O2B Ca 3_666 3.072(5) ?
  O3A GeA 4_566 1.779(5) ?
  O3A Ca 4_565 2.512(5) ?
  O3B GeB 4_566 1.878(4) ?
  O3B Ca 4_565 2.507(4) ?
_cod_database_code 2100256