#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100253.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_2100253
_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  10.2150(12)
_cell_length_b  9.2455(7)
_cell_length_c  5.2407(6)
_cell_angle_alpha  90
_cell_angle_beta  105.928(12)
_cell_angle_gamma  90
_cell_volume  475.94(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  612(2)
_exptl_crystal_density_diffrn  4.812
_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 0.28070(19) 0.4520(2) 0.8025(4) 0.0170(4) Uani d D 1 . . Ca
  Cu 0.22927(11) 0.66038(12) 0.2552(2) 0.0132(3) Uani d D 1 . . Cu
  GeA 0.04820(8) 0.34931(10) 0.21095(18) 0.0096(2) Uani d D 1 . . Ge
  GeB 0.48906(9) 0.34984(11) 0.3875(2) 0.0129(3) Uani d . 1 . . Ge
  O1A -0.1271(5) 0.3601(4) 0.1163(3) 0.0151(13) Uani d . 1 . . O
  O1B 0.6579(5) 0.3204(6) 0.3817(5) 0.0105(13) Uani d . 1 . . O
  O2A 0.1428(6) 0.4915(5) 0.3741(13) 0.0182(16) Uani d D 1 . . O
  O2B 0.4308(7) 0.5190(7) 0.2569(9) 0.0241(17) Uani d . 1 . . O
  O3A 0.1038(5) 0.1969(4) 0.4275(9) 0.0148(14) Uani d D 1 . . O
  O3B 0.4003(6) 0.2531(7) 0.5801(14) 0.0150(14) 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 0.0204(9) 0.0144(8) 0.0162(10) 0.0015(8) 0.0048(8) 0.0037(8)
  Cu 0.0153(5) 0.0124(5) 0.0101(6) -0.0024(4) 0.0004(4) -0.0001(4)
  GeA 0.0094(4) 0.0093(4) 0.0096(5) -0.0006(3) 0.0018(3) -0.0004(4)
  GeB 0.0112(4) 0.0103(4) 0.0189(5) 0.0014(4) 0.0070(4) 0.0034(4)
  O1A 0.015(3) 0.018(3) 0.011(3) 0.005(3) 0.002(3) 0.001(3)
  O1B 0.013(3) 0.007(3) 0.012(3) 0.002(2) 0.004(2) 0.001(2)
  O2A 0.025(4) 0.009(3) 0.017(4) -0.012(2) -0.001(3) -0.005(2)
  O2B 0.039(4) 0.016(3) 0.016(4) 0.004(3) 0.005(3) 0.002(3)
  O3A 0.017(3) 0.017(3) 0.012(4) 0.001(2) 0.007(3) 0.003(3)
  O3B 0.013(3) 0.016(3) 0.018(4) -0.003(2) 0.009(3) 0.001(3)
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 . 2.329(7) ?
  Ca O1A 3_566 2.455(7) ?
  Ca O1B 3_666 2.466(6) ?
  Ca O3B 4_566 2.496(7) ?
  Ca O3A 4_566 2.498(2) ?
  Ca O2B 1_556 2.530(2) ?
  Ca O3B . 2.648(7) ?
  Ca O2B 3_666 3.059(9) ?
  Ca Cu 1_556 3.209(2) ?
  Ca GeB 3_666 3.341(2) ?
  Ca GeB 1_556 3.353(2) ?
  Ca Cu . 3.374(2) ?
  Cu O1B 3_666 1.9436(11) ?
  Cu O1A 3_565 1.9491(11) ?
  Cu O2A . 1.977(6) ?
  Cu O1B 2_655 2.118(6) ?
  Cu O1A 2 2.3108(10) ?
  Cu O2B . 2.436(8) ?
  Cu GeB 3_666 2.9727(14) ?
  Cu Ca 1_554 3.209(2) ?
  Cu Ca 4_575 3.620(2) ?
  GeA O2A . 1.714(2) ?
  GeA O1A . 1.725(5) ?
  GeA O3A 4_565 1.782(3) ?
  GeA O3A . 1.800(2) ?
  GeA Ca 4_565 3.607(2) ?
  GeB O2B . 1.745(7) ?
  GeB O1B . 1.755(6) ?
  GeB O3B . 1.773(7) ?
  GeB O3B 4_565 1.877(7) ?
  GeB O2B 3_666 2.185(4) ?
  GeB Cu 3_666 2.9727(14) ?
  GeB Ca 3_666 3.341(2) ?
  GeB Ca 1_554 3.353(2) ?
  GeB Ca 4_565 3.464(2) ?
  O1A Cu 3_565 1.9491(11) ?
  O1A Cu 2_545 2.3108(10) ?
  O1A Ca 3_566 2.455(7) ?
  O1B Cu 3_666 1.9436(11) ?
  O1B Cu 2_645 2.118(6) ?
  O1B Ca 3_666 2.466(6) ?
  O2B GeB 3_666 2.185(4) ?
  O2B Ca 1_554 2.530(2) ?
  O2B Ca 3_666 3.059(9) ?
  O3A GeA 4_566 1.782(3) ?
  O3A Ca 4_565 2.498(2) ?
  O3B GeB 4_566 1.877(7) ?
  O3B Ca 4_565 2.496(7) ?